Pentolinium Tartrate
PubChem CID: 5849
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| Compound Synonyms | PENTOLINIUM TARTRATE, 52-62-0, Pentolonium tartrate, Ansolysen, Pendine, Recuryl, Tensilest, Pentalinium tartrate, Pentilium, Tartrato de pentolonio, Tartrate de pentolonium, Ansolysen tartrate, Pentolonii tartras, Ansolysen bitartrate, Pentapyrrolidium bitartrate, Pentolinium di[L(+)-tartrate], Pentolinio tartrato, Pentolinium bitartrate, MB 2050A, Pentolonium tartrate [INN], EINECS 200-146-7, pentolineum tartrate, Pentolinium ditartrate, UNII-953357GACY, Pentolonii tartras [INN-Latin], CHEBI:55326, Pentolinium (tartrate), 953357GACY, Pentamethylene-1,5-bis(1'-methylpyrrolidinium tartrate), Tartrate de pentolonium [INN-French], Tartrato de pentolonio [INN-Spanish], 1,1'-Pentamethylenebis(1-methylpyrrolidinium hydrogen tartrate), NSC-759890, 1,1'-Pentamethylenebis(1-methylpyrrolidinium tartrate), Tartaric acid, ion(1-), 1,1'-pentamethylenebis(1-methylpyrrolidinium) (2:1), Pyrrolidinium 1,1'-(1,5-pentanediyl)bis-(1-methyl-, (R-(R*,R*))-2,3-dihydroxybutanedioate, NSC 759890, Pyrrolidinium, 1,1'-pentamethylenebis(1-methyl-, tartrate (1:2), 1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium, (2R,3R)-2,3,4-trihydroxy-4-oxobutanoate, Pyrrolidinium, 1,1'-(1,5-pentanediyl)bis(1-methyl-, salt with (R-(R*,R*))-2,3-dihydroxybutanedioic acid (1:2), Pentolonii tartras (INN-Latin), PENTOLONIUM TARTRATE (MART.), PENTOLONIUM TARTRATE [MART.], Tartrate de pentolonium (INN-French), Tartrato de pentolonio (INN-Spanish), Pentolinio tartrato [DCIT], Tartrate, Pentolinium, Tartrate, Pentolonium, Pentolinium tartrate [NF], Pentoloniumtartrat, pentolonio tartrato, 1,1'-pentane-1,5-diylbis(1-methylpyrrolidinium) bis((2R,3R)-3-carboxy-2,3-dihydroxypropanoate), 1,1'-pentane-1,5-diylbis(1-methylpyrrolidinium) bis[(2R,3R)-3-carboxy-2,3-dihydroxypropanoate], pentolonium (cation), SR-01000075173, PENTOLONUM BITARTRATE, Butanoic acid, 2,3-dihydroxy- (2R,3R)-, ion(1-), 1,1'-(1,5-pentanediyl)bis(1-methylpyrrolidinium) (2:1), Pyrrolidinium, 1,1'-(1,5-pentanediyl)bis(1-methyl)-, salt with (R-(R*,R*))-2,3-dihydroxybutanedioic acid (1:2), SCHEMBL309647, CHEMBL1318287, PENTOLINIUM TARTRATE [MI], HMS2095F17, HMS3262B18, HMS3712F17, HY-B1219, Tox21_500888, PENTOLONIUM TARTRATE [WHO-DD], AKOS026750069, CCG-220188, CCG-222192, FP66129, LP00888, NCGC00094207-01, NCGC00094207-02, NCGC00094207-03, NCGC00261573-01, PENTOLINIUM TARTRATE [ORANGE BOOK], EU-0100888, EN300-754676, P 3520, SR-01000075173-1, Q27124229, 1,1'-(Pentane-1,5-diyl)bis(1-methylpyrrolidin-1-ium) (2R,3R)-3-carboxy-2,3-dihydroxypropanoate, 1,1'-(pentane-1,5-diyl)bis(1-methylpyrrolidinium) (2R,3R)-3-carboxy-2,3-dihydroxypropanoate, 1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium bis((2R,3R)-3-carboxy-2,3-dihydroxypropanoate), 200-146-7, Butanoic acid, 2,3-dihydroxy-(2R,3R)-, ion(1-), 1,1'-(1,5-pentanediyl)bis(1-methylpyrrolidinium) (2:1) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C(CCC1CCCC1)CCC1CCCC1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | C[N+]CCCCC[N+]C)CCCC5))))))))))CCCC5.[O-]C=O)[C@@H][C@H]C=O)O))O))O.[O-]C=O)[C@@H][C@H]C=O)O))O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C(CCN1CCCC1)CCN1CCCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium, (2R,3R)-2,3,4-trihydroxy-4-oxobutanoate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H42N2O12 |
| Scaffold Graph Node Bond Level | C(CC[NH+]1CCCC1)CC[NH+]1CCCC1 |
| Inchi Key | HSMKTIKKPMTUQH-WBPXWQEISA-L |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | pendine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CC(=O)[O-], CO, C[N+](C)(C)C |
| Compound Name | Pentolinium Tartrate |
| Exact Mass | 538.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.274 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 538.6 |
| Gi Absorption | False |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C15H32N2.2C4H6O6/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17, 2*5-1(3(7)8)2(6)4(9)10/h3-15H2,1-2H3, 2*1-2,5-6H,(H,7,8)(H,9,10)/q+2, , /p-2/t, 2*1-,2-/m.11/s1 |
| Smiles | C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Reference:ISBN:9788172360481