(2E,6E)-2,6-bis({[4-(dimethylamino)phenyl]methylidene})cyclohexan-1-one

• ChemBase ID: 120378
• Molecular Formular: C24H28N2O
• Molecular Mass: 360.49192
• Monoisotopic Mass: 360.22016353
• SMILES: C\1(=C\c2ccc(N(C)C)cc2)/C(=O)/C(=C/c2ccc(N(C)C)cc2)/CCC1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/1\CCC/C(=C\c2ccc(cc2)N(C)C)/C1=O)C
• InChI: InChI=1S/C24H28N2O/c1-25(2)22-12-8-18(9-13-22)16-20-6-5-7-21(24(20)27)17-19-10-14-23(15-11-19)26(3)4/h8-17H,5-7H2,1-4H3/b20-16+,21-17+
• InChIKey: XRJCFZUOXQVWGF-NWILIBCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,6E)-2,6-bis({[4-(dimethylamino)phenyl]methylidene})cyclohexan-1-one
• IUPAC Traditional name: (2E,6E)-2,6-bis({[4-(dimethylamino)phenyl]methylidene})cyclohexan-1-one
• Synonyms: (2E,6E)-2,6-bis(4-(dimethylamino)benzylidene)cyclohexanone

Database IDs

• PubChem SID: 162214731
• PubChem CID: 1550696

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6859775
• LogD (pH = 7.4): 5.8114524
• Log P: 5.813175
• Molar Refractivity: 117.3974 cm^3
• Polarizability: 43.365555 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false