1-ethyl-4-[(1E)-5-(1-ethyl-1,4-dihydroquinolin-4-ylidene)-3-(1-ethylquinolin-1-ium-4-yl)penta-1,3-dien-1-yl]quinolin-1-ium diiodide

• ChemBase ID: 108198
• Molecular Formular: C38H37I2N3
• Molecular Mass: 789.52942
• Monoisotopic Mass: 789.1076942
• SMILES: [I-].[I-].CCn1cc/c(=C\C=C(\C=C\c2c3ccccc3[n+](CC)cc2)/c2c3ccccc3[n+](CC)cc2)/c2c1cccc2
• Canonical SMILES: CCn1cc/c(=C\C=C(/c2cc[n+](c3c2cccc3)CC)\C=C\c2cc[n+](c3c2cccc3)CC)/c2c1cccc2.[I-].[I-]
• InChI: InChI=1S/C38H37N3.2HI/c1-4-39-26-23-30(33-13-7-10-16-36(33)39)21-19-29(32-25-28-41(6-3)38-18-12-9-15-35(32)38)20-22-31-24-27-40(5-2)37-17-11-8-14-34(31)37;;/h7-28H,4-6H2,1-3H3;2*1H/q+2;;/p-2
• InChIKey: RJOBRLLSEIIUFB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[(1E)-5-(1-ethyl-1,4-dihydroquinolin-4-ylidene)-3-(1-ethylquinolin-1-ium-4-yl)penta-1,3-dien-1-yl]quinolin-1-ium diiodide
• IUPAC Traditional name: 1-ethyl-4-[(1E)-3-(1-ethylquinolin-1-ium-4-yl)-5-(1-ethylquinolin-4-ylidene)penta-1,3-dien-1-yl]quinolin-1-ium diiodide
• Synonyms: ALLOCYANINE

Database IDs

• CAS Number: 4846-34-8
• EC Number: 225-436-0
• PubChem SID: 162095086
• PubChem CID: 9853812

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.38464817
• LogD (pH = 7.4): -0.38460115
• Log P: -0.38460055
• Molar Refractivity: 178.4973 cm^3
• Polarizability: 68.8893 Å^3
• Polar Surface Area: 11.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05206447

MP Biomedicals Rare Chemical collection