N-ethyl-4-{[4-(ethylamino)phenyl][(4Z)-4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}aniline hydrochloride

• ChemBase ID: 108733
• Molecular Formular: C26H32ClN3
• Molecular Mass: 422.00538
• Monoisotopic Mass: 421.22847572
• SMILES: Cl.CCNc1ccc(cc1)/C(=C/1\C=C/C(=N/CC)/C(=C1)C)/c1ccc(NCC)cc1
• Canonical SMILES: CC/N=C\1/C=C/C(=C(\c2ccc(cc2)NCC)/c2ccc(cc2)NCC)/C=C1C.Cl
• InChI: InChI=1S/C26H31N3.ClH/c1-5-27-23-13-8-20(9-14-23)26(21-10-15-24(16-11-21)28-6-2)22-12-17-25(29-7-3)19(4)18-22;/h8-18,27-28H,5-7H2,1-4H3;1H/b29-25-
• InChIKey: QXSQDMWWOZFKDK-PKPTZPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-{[4-(ethylamino)phenyl][(4Z)-4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}aniline hydrochloride
• IUPAC Traditional name: N-ethyl-4-{[4-(ethylamino)phenyl][(4Z)-4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}aniline hydrochloride
• Synonyms: HOFFMAN'S VIOLET

Database IDs

• CAS Number: 8004-86-2
• PubChem SID: 162094335
• PubChem CID: 25113438

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3198879
• LogD (pH = 7.4): 4.87164
• Log P: 5.1074204
• Molar Refractivity: 140.0256 cm^3
• Polarizability: 47.42726 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05208546

MP Biomedicals Rare Chemical collection