1-ethyl-4-[(1-ethyl-1,4-dihydroquinolin-4-ylidene)methyl]quinolin-1-ium iodide

• ChemBase ID: 108331
• Molecular Formular: C23H23IN2
• Molecular Mass: 454.34659
• Monoisotopic Mass: 454.09059675
• SMILES: [I-].CCn1cc/c(=C\c2cc[n+](CC)c3c2cccc3)/c2c1cccc2
• Canonical SMILES: CCn1cc/c(=C\c2cc[n+](c3c2cccc3)CC)/c2c1cccc2.[I-]
• InChI: InChI=1S/C23H23N2.HI/c1-3-24-15-13-18(20-9-5-7-11-22(20)24)17-19-14-16-25(4-2)23-12-8-6-10-21(19)23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: BFVPXROCOCTNOP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[(1-ethyl-1,4-dihydroquinolin-4-ylidene)methyl]quinolin-1-ium iodide
• IUPAC Traditional name: 1-ethyl-4-[(1-ethylquinolin-4-ylidene)methyl]quinolin-1-ium iodide
• Synonyms: 1,1'-DIISOAMYL-4,4'-CYANINE IODIDE; 1,1'-DIETHYL-4,4'-CYANINE IODIDE

Database IDs

• CAS Number: 4727-49-5
• PubChem SID: 162094291
• PubChem CID: 11947729

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.83037865
• LogD (pH = 7.4): 0.8304239
• Log P: 0.8304245
• Molar Refractivity: 108.4083 cm^3
• Polarizability: 41.696987 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206944

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05209022

MP Biomedicals Rare Chemical collection