4-{bis[4-(dimethylamino)phenyl]methylidene}-N-phenyl-1,4-dihydronaphthalen-1-iminium chloride

• ChemBase ID: 111556
• Molecular Formular: C33H32ClN3
• Molecular Mass: 506.08028
• Monoisotopic Mass: 505.22847572
• SMILES: [Cl-].CN(C)c1ccc(cc1)/C(=C\1/C=C/C(=[NH+]/c2ccccc2)/c2ccccc12)/c1ccc(cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)/C(=C/1\C=C/C(=[NH+]/c2ccccc2)/c2c1cccc2)/c1ccc(cc1)N(C)C)C.[Cl-]
• InChI: InChI=1S/C33H31N3.ClH/c1-35(2)27-18-14-24(15-19-27)33(25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26;/h5-23H,1-4H3;1H
• InChIKey: LLWJPGAKXJBKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{bis[4-(dimethylamino)phenyl]methylidene}-N-phenyl-1,4-dihydronaphthalen-1-iminium chloride
• IUPAC Traditional name: 4-{bis[4-(dimethylamino)phenyl]methylidene}-N-phenylnaphthalen-1-iminium chloride
• Synonyms: VICTORIA BLUE B

Database IDs

• CAS Number: 2580-56-5
• EC Number: 219-943-6
• PubChem SID: 162097161
• PubChem CID: 17407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.685713
• LogD (pH = 7.4): 7.770107
• Log P: 7.771239
• Molar Refractivity: 175.8708 cm^3
• Polarizability: 58.00827 Å^3
• Polar Surface Area: 20.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 206°C

DETAILS

MP Biomedicals - 05219849

MP Biomedicals Rare Chemical collection