Tetramethylrosamine chloride
PubChem CID: 2762680
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| Compound Synonyms | Tetramethylrosamine chloride, 6837-70-3, Rosamine, Rosamine (dye), Tetramethylrosamine hloride, [6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium, chloride, C.I. 45090, T 639, CHEBI:72443, CHEMBL2203445, SCHEMBL16295013, Tetramethylrosamine chloride salt, DTXSID10376364, DB-081153, 3,6-bis(dimethylamino)-9-phenylxanthylium chloride, Q27139926, 6-(dimethylamino)-N,N-dimethyl-9-phenyl-3H-xanthen-3-iminium chloride |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 15.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)CC1CCCCC1C2C1CCCCC1 |
| Deep Smiles | CNcccccc6)oc-cc6cccccc6)))))))ccc=[N+]C)C))c6))))))))))))C.[Cl-] |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | NC1CCC2C(C1)OC1CCCCC1C2C1CCCCC1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium, chloride |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H23ClN2O |
| Scaffold Graph Node Bond Level | [NH2+]=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1 |
| Inchi Key | KXVADGBQPMPMIQ-UHFFFAOYSA-M |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | rosamine |
| Esol Class | Soluble |
| Functional Groups | [Cl-], c=[N+](C)C, cN(C)C, coc |
| Compound Name | Tetramethylrosamine chloride |
| Exact Mass | 378.15 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.15 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 378.9 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H23N2O.ClH/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16, /h5-15H,1-4H3, 1H/q+1, /p-1 |
| Smiles | CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4.[Cl-] |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
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