Stachydrine chloride
PubChem CID: 44150282
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| Compound Synonyms | Stachydrine hydrochloride, 4136-37-2, Stachydrine HCl, stachydrine chloride, UNII-19Z024IC5E, (S)-2-Carboxy-1,1-dimethylpyrrolidinium chloride, 19Z024IC5E, Pyrrolidinium, 2-carboxy-1,1-dimethyl-, chloride, (S)-, EINECS 223-957-8, CADABINE HYDROCHLORIDE, (S)-2-Carboxy-1,1-dimethylpyrrolidin-1-ium chloride, STACHYDRINE HYDROCHLORIDE [MI], PYRROLIDINIUM, 2-CARBOXY-1,1-DIMETHYL-, CHLORIDE (1:1), (2S)-, Pyrrolidinium, 2-carboxy-1,1-dimethyl-, chloride (1:1), (2S)-, Pyrrolidinium, 2-carboxy-1,1-dimethyl-, chloride, (2S)- (9CI), Pyrrolidinium, 2-carboxy-1,1-dimethyl-, chloride, (S)-, Stachydrine, chloride (6CI,7CI), Stachydrine, hydrochloride (8CI), Cadabine hydrochloride, (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid, chloride, SCHEMBL15819856, HY-N0738R, HY-N0738, Stachydrine hydrochloride (Standard), AKOS022175644, 1ST156904A, CCG-266423, CS-W020707, DS-6565, FS14831, NS00083098, Q3967706, Turicine hydrochloride, (2R,4R)-4-Hydroxy-1,1-dimethyl-2-pyrrolidiniumcarboxylate hydrochloride, Cadabine hydrochloride |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Pyrrolidine alkaloids |
| Deep Smiles | OC=O)[C@@H]CCC[N+]5C)C.[Cl-] |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCNC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 154.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid, chloride |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14ClNO2 |
| Scaffold Graph Node Bond Level | C1CC[NH2+]C1 |
| Inchi Key | DUNMULOWUUIQIL-RGMNGODLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | stachydrine hyddrochloride, stachydrine hydrochloride, stachydrine-hcl |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, C[N+](C)(C)C, [Cl-] |
| Compound Name | Stachydrine chloride |
| Exact Mass | 179.071 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 179.071 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 179.64 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H13NO2.ClH/c1-8(2)5-3-4-6(8)7(9)10, /h6H,3-5H2,1-2H3, 1H/t6-, /m0./s1 |
| Smiles | C[N+]1(CCC[C@H]1C(=O)O)C.[Cl-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Ornithine alkaloids |
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