3,3,5,6-tetramethyl-1H,2H,3H,4H,7H-indolo[2,3-c]quinolin-5-ium iodide

• ChemBase ID: 185229
• Molecular Formular: C19H23IN2
• Molecular Mass: 406.30379
• Monoisotopic Mass: 406.09059675
• SMILES: [n+]1(c2c(c3c([nH]c4c3cccc4)c1C)CCC(C2)(C)C)C.[I-]
• Canonical SMILES: C[n+]1c2CC(C)(C)CCc2c2c(c1C)[nH]c1c2cccc1.[I-]
• InChI: InChI=1S/C19H22N2.HI/c1-12-18-17(13-7-5-6-8-15(13)20-18)14-9-10-19(2,3)11-16(14)21(12)4;/h5-8H,9-11H2,1-4H3;1H
• InChIKey: PDHANXZRMLXBKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241139
• PubChem CID: 44656212

CALCULATED PROPERTIES

• Acid pKa: 12.2470875
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -0.957247
• LogD (pH = 7.4): -0.9572524
• Log P: -0.95724696
• Molar Refractivity: 88.6433 cm^3
• Polarizability: 36.27306 Å^3
• Polar Surface Area: 19.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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