3,3,6-trimethyl-1-oxo-1H,2H,3H,4H,7H-indolo[2,3-c]quinolin-5-ium chloride

• ChemBase ID: 189468
• Molecular Formular: C18H19ClN2O
• Molecular Mass: 314.80926
• Monoisotopic Mass: 314.11859092
• SMILES: c12c(c3c([nH+]c2C)CC(CC3=O)(C)C)c2c([nH]1)cccc2.[Cl-]
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c1c3ccccc3[nH]c1c([nH+]2)C.[Cl-]
• InChI: InChI=1S/C18H18N2O.ClH/c1-10-17-15(11-6-4-5-7-12(11)20-17)16-13(19-10)8-18(2,3)9-14(16)21;/h4-7,20H,8-9H2,1-3H3;1H
• InChIKey: UETLTCRLKPYNDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,6-trimethyl-1-oxo-1H,2H,3H,4H,7H-indolo[2,3-c]quinolin-5-ium chloride
• IUPAC Traditional name: 3,3,6-trimethyl-1-oxo-2H,4H,7H-indolo[2,3-c]quinolin-5-ium chloride

Database IDs

• PubChem SID: 164245378
• PubChem CID: 44655521

CALCULATED PROPERTIES

• Acid pKa: 12.750486
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.7557523
• LogD (pH = 7.4): 2.7732153
• Log P: 2.7734444
• Molar Refractivity: 84.5331 cm^3
• Polarizability: 34.642437 Å^3
• Polar Surface Area: 47.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Rare Derivatives of Natural Compounds