3,3,6-trimethyl-1-oxo-5-(phenylamino)-1H,2H,3H,4H,11H-indolo[3,2-c]quinolin-5-ium perchlorate

• ChemBase ID: 187118
• Molecular Formular: C24H24ClN3O5
• Molecular Mass: 469.91746
• Monoisotopic Mass: 469.14044856
• SMILES: [n+]1(c2c(c3c(c1C)c1c([nH]3)cccc1)C(=O)CC(C2)(C)C)Nc1ccccc1.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.O=C1CC(C)(C)Cc2c1c1[nH]c3c(c1c([n+]2Nc1ccccc1)C)cccc3
• InChI: InChI=1S/C24H23N3O.ClHO4/c1-15-21-17-11-7-8-12-18(17)25-23(21)22-19(13-24(2,3)14-20(22)28)27(15)26-16-9-5-4-6-10-16;2-1(3,4)5/h4-12,26H,13-14H2,1-3H3;(H,2,3,4,5)
• InChIKey: QQHULSMUAGIJNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,6-trimethyl-1-oxo-5-(phenylamino)-1H,2H,3H,4H,11H-indolo[3,2-c]quinolin-5-ium perchlorate
• IUPAC Traditional name: 3,3,6-trimethyl-1-oxo-5-(phenylamino)-2H,4H,11H-indolo[3,2-c]quinolin-5-ium perchlorate

Database IDs

• PubChem SID: 164243028
• PubChem CID: 52993503

CALCULATED PROPERTIES

• Acid pKa: 11.834065
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1586455
• LogD (pH = 7.4): 1.158706
• Log P: 1.1586448
• Molar Refractivity: 115.6244 cm^3
• Polarizability: 45.375732 Å^3
• Polar Surface Area: 48.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: ClO4-
• Classification: Rare Derivatives of Natural Compounds