1-ethyl-4-[3-(1-ethyl-1,4-dihydroquinolin-4-ylidene)prop-1-en-1-yl]quinolin-1-ium iodide

• ChemBase ID: 108380
• Molecular Formular: C25H25IN2
• Molecular Mass: 480.38387
• Monoisotopic Mass: 480.10624681
• SMILES: [I-].CCn1cc/c(=C/C=C/c2cc[n+](CC)c3c2cccc3)/c2c1cccc2
• Canonical SMILES: CCn1cc/c(=C/C=C/c2cc[n+](c3c2cccc3)CC)/c2c1cccc2.[I-]
• InChI: InChI=1S/C25H25N2.HI/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: CEJANLKHJMMNQB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[3-(1-ethyl-1,4-dihydroquinolin-4-ylidene)prop-1-en-1-yl]quinolin-1-ium iodide
• IUPAC Traditional name: cryptocyanin cation iodide
• Synonyms: 1,1'-DIETHYL-4,4'-CARBOCYANINE IODIDE

Database IDs

• CAS Number: 4727-50-8
• EC Number: 225-224-8
• PubChem SID: 162094671
• PubChem CID: 6432453

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3575923
• LogD (pH = 7.4): 1.3576396
• Log P: 1.3576401
• Molar Refractivity: 118.7269 cm^3
• Polarizability: 45.164375 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: VC3676880

DETAILS

MP Biomedicals - 05207156

MP Biomedicals Rare Chemical collection