4-amino-1-[4-(4-amino-3-methylquinolin-1-ium-1-yl)butyl]-2-methylquinolin-1-ium dichloride

• ChemBase ID: 55439
• Molecular Formular: C24H28Cl2N4
• Molecular Mass: 443.41192
• Monoisotopic Mass: 442.16910228
• SMILES: c1c([n+](CCCC[n+]2cc(c(c3c2cccc3)N)C)c2c(c1N)cccc2)C.[Cl-].[Cl-]
• Canonical SMILES: Nc1c(C)c[n+](c2c1cccc2)CCCC[n+]1c(C)cc(c2c1cccc2)N.[Cl-].[Cl-]
• InChI: InChI=1S/C24H26N4.2ClH/c1-17-16-27(22-11-5-4-10-20(22)24(17)26)13-7-8-14-28-18(2)15-21(25)19-9-3-6-12-23(19)28;;/h3-6,9-12,15-16,25-26H,7-8,13-14H2,1-2H3;2*1H
• InChIKey: PQTZQNZIDOJSOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[4-(4-amino-3-methylquinolin-1-ium-1-yl)butyl]-2-methylquinolin-1-ium dichloride
• IUPAC Traditional name: 4-amino-1-[4-(4-amino-3-methylquinolin-1-ium-1-yl)butyl]-2-methylquinolin-1-ium dichloride
• Synonyms: 4-Amino-1-[4-(4-amino-3-methylquinolinium-1-yl)-butyl]-2-methylquinolinium dichloride

Database IDs

• MDL Number: MFCD16618463
• PubChem SID: 162060202
• PubChem CID: 56773569

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.4109473
• LogD (pH = 7.4): -5.4109464
• Log P: -5.4109464
• Molar Refractivity: 119.5924 cm^3
• Polarizability: 46.81032 Å^3
• Polar Surface Area: 59.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false