4-[(2-chlorophenyl)[4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-2-methylaniline hydrochloride

• ChemBase ID: 107047
• Molecular Formular: C25H28Cl2N2
• Molecular Mass: 427.40922
• Monoisotopic Mass: 426.16295427
• SMILES: Cl.CCNc1ccc(cc1C)/C(=C\1/C=C/C(=N\CC)/C(=C1)C)/c1ccccc1Cl
• Canonical SMILES: CC/N=C/1\C=C/C(=C(\c2ccccc2Cl)/c2ccc(c(c2)C)NCC)/C=C1C.Cl
• InChI: InChI=1S/C25H27ClN2.ClH/c1-5-27-23-13-11-19(15-17(23)3)25(21-9-7-8-10-22(21)26)20-12-14-24(28-6-2)18(4)16-20;/h7-16,27H,5-6H2,1-4H3;1H
• InChIKey: MDOWYKFAQVNQJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)[4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-2-methylaniline hydrochloride
• IUPAC Traditional name: 4-[(2-chlorophenyl)[4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-2-methylaniline hydrochloride
• Synonyms: BRILLIANT GLACIER BLUE

Database IDs

• CAS Number: 3943-82-6
• PubChem SID: 162092938
• PubChem CID: 3034790

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0022726
• LogD (pH = 7.4): 6.2844315
• Log P: 6.3953004
• Molar Refractivity: 134.9292 cm^3
• Polarizability: 46.18707 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false