6-[(1-ethyl-1,2-dihydroquinolin-2-ylidene)methyl]-1,4-dimethyl-2-phenylpyrimidin-1-ium chloride

• ChemBase ID: 110669
• Molecular Formular: C24H24ClN3
• Molecular Mass: 389.92046
• Monoisotopic Mass: 389.16587546
• SMILES: [Cl-].CCn1/c(=C\c2cc(C)nc(c3ccccc3)[n+]2C)/ccc2ccccc12
• Canonical SMILES: CCn1/c(=C\c2cc(C)nc([n+]2C)c2ccccc2)/ccc2c1cccc2.[Cl-]
• InChI: InChI=1S/C24H24N3.ClH/c1-4-27-21(15-14-19-10-8-9-13-23(19)27)17-22-16-18(2)25-24(26(22)3)20-11-6-5-7-12-20;/h5-17H,4H2,1-3H3;1H/q+1;/p-1
• InChIKey: IGQBMVUAVTYSTO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1-ethyl-1,2-dihydroquinolin-2-ylidene)methyl]-1,4-dimethyl-2-phenylpyrimidin-1-ium chloride
• IUPAC Traditional name: 6-[(1-ethylquinolin-2-ylidene)methyl]-1,4-dimethyl-2-phenylpyrimidin-1-ium chloride
• Synonyms: CYANIN

Database IDs

• CAS Number: 550-15-2
• PubChem SID: 162089340
• PubChem CID: 54609158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.1871418
• LogD (pH = 7.4): 0.18714279
• Log P: 0.18714279
• Molar Refractivity: 126.3296 cm^3
• Polarizability: 43.430958 Å^3
• Polar Surface Area: 20.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247°C

DETAILS

MP Biomedicals - 05215890

MP Biomedicals Rare Chemical collection