(9Z)-3-methyl-9-(phenylmethylidene)-9H-indeno[2,1-c]pyridin-2-ium chloride

• ChemBase ID: 184506
• Molecular Formular: C20H16ClN
• Molecular Mass: 305.80074
• Monoisotopic Mass: 305.0971272
• SMILES: C\1(=C/c2ccccc2)/c2c(c3c1cccc3)cc([nH+]c2)C.[Cl-]
• Canonical SMILES: Cc1[nH+]cc2c(c1)c1ccccc1/C/2=C/c1ccccc1.[Cl-]
• InChI: InChI=1S/C20H15N.ClH/c1-14-11-18-16-9-5-6-10-17(16)19(20(18)13-21-14)12-15-7-3-2-4-8-15;/h2-13H,1H3;1H/b19-12-
• InChIKey: WKHRFOSEUWGZRA-JHMJKTBASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-3-methyl-9-(phenylmethylidene)-9H-indeno[2,1-c]pyridin-2-ium chloride
• IUPAC Traditional name: (9Z)-3-methyl-9-(phenylmethylidene)indeno[2,1-c]pyridin-2-ium chloride

Database IDs

• PubChem SID: 164240416
• PubChem CID: 44658572

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.1203523
• LogD (pH = 7.4): 4.3304214
• Log P: 4.333963
• Molar Refractivity: 98.0865 cm^3
• Polarizability: 35.05403 Å^3
• Polar Surface Area: 14.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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