1-ethyl-4-[7-(1-ethyl-1,4-dihydroquinolin-4-ylidene)hepta-1,3,5-trien-1-yl]quinolin-1-ium iodide

• ChemBase ID: 110172
• Molecular Formular: C29H29IN2
• Molecular Mass: 532.45843
• Monoisotopic Mass: 532.13754694
• SMILES: [I-].CCn1cc/c(=C\C=C\C=C\C=C\c2cc[n+](CC)c3c2cccc3)/c2ccccc12
• Canonical SMILES: CCn1cc/c(=C\C=C\C=C\C=C\c2cc[n+](c3c2cccc3)CC)/c2c1cccc2.[I-]
• InChI: InChI=1S/C29H29N2.HI/c1-3-30-22-20-24(26-16-10-12-18-28(26)30)14-8-6-5-7-9-15-25-21-23-31(4-2)29-19-13-11-17-27(25)29;/h5-23H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: LUQKIGFQQBCZCS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[7-(1-ethyl-1,4-dihydroquinolin-4-ylidene)hepta-1,3,5-trien-1-yl]quinolin-1-ium iodide
• IUPAC Traditional name: 1-ethyl-4-[7-(1-ethylquinolin-4-ylidene)hepta-1,3,5-trien-1-yl]quinolin-1-ium iodide
• Synonyms: XENOCYANINE

Database IDs

• CAS Number: 19764-90-0
• PubChem SID: 162096391
• PubChem CID: 13404634

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4120238
• LogD (pH = 7.4): 2.412071
• Log P: 2.4120715
• Molar Refractivity: 139.3641 cm^3
• Polarizability: 52.098606 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05214006

MP Biomedicals Rare Chemical collection