1-methyl-4-[(E)-2-(1-methyl-1H-indol-3-yl)ethenyl]pyridin-1-ium iodide

• ChemBase ID: 119354
• Molecular Formular: C17H17IN2
• Molecular Mass: 376.23475
• Monoisotopic Mass: 376.04364655
• SMILES: n1(cc(c2c1cccc2)/C=C/c1cc[n+](cc1)C)C.[I-]
• Canonical SMILES: C[n+]1ccc(cc1)/C=C/c1cn(c2c1cccc2)C.[I-]
• InChI: InChI=1S/C17H17N2.HI/c1-18-11-9-14(10-12-18)7-8-15-13-19(2)17-6-4-3-5-16(15)17;/h3-13H,1-2H3;1H/q+1;/p-1
• InChIKey: QKSVNOXBAYSRQY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(E)-2-(1-methyl-1H-indol-3-yl)ethenyl]pyridin-1-ium iodide
• IUPAC Traditional name: 1-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium iodide
• Synonyms: (E)-1-methyl-4-(2-(1-methyl-1H-indol-3-yl)vinyl)pyridin-1-ium iodide

Database IDs

• PubChem SID: 162108058
• PubChem CID: 44656466

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.52551585
• LogD (pH = 7.4): -0.52551585
• Log P: -0.52551585
• Molar Refractivity: 81.4945 cm^3
• Polarizability: 31.73395 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-