zinc(2+) ion bis(4-{bis[4-(diethylamino)phenyl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium) tetrachloride

• ChemBase ID: 109681
• Molecular Formular: C62H84Cl4N6Zn
• Molecular Mass: 1120.56256
• Monoisotopic Mass: 1116.48029944
• SMILES: [Cl-].[Cl-].[Cl-].[Cl-].[Zn+2].CCN(CC)c1ccc(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccc(cc1)N(CC)CC.CCN(CC)c1ccc(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccc(cc1)N(CC)CC
• Canonical SMILES: CC[N+](=C1C=C/C(=C(\c2ccc(cc2)N(CC)CC)/c2ccc(cc2)N(CC)CC)/C=C1)CC.CC[N+](=C1C=C/C(=C(\c2ccc(cc2)N(CC)CC)/c2ccc(cc2)N(CC)CC)/C=C1)CC.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]
• InChI: InChI=1S/2C31H42N3.4ClH.Zn/c2*1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6;;;;;/h2*13-24H,7-12H2,1-6H3;4*1H;/q2*+1;;;;;+2/p-4
• InChIKey: XUWDIINZFOKJSR-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion bis(4-{bis[4-(diethylamino)phenyl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium) tetrachloride
• IUPAC Traditional name: zinc, ion (zn2+) bis(4-{bis[4-(diethylamino)phenyl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium) tetrachloride
• Synonyms: ETHYL PURPLE

Database IDs

• CAS Number: 65121-93-9
• PubChem SID: 162089313
• PubChem CID: 103225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.058147
• LogD (pH = 7.4): 3.5283227
• Log P: 3.5363588
• Molar Refractivity: 174.4955 cm^3
• Polarizability: 56.951958 Å^3
• Polar Surface Area: 9.49 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05212173

MP Biomedicals Rare Chemical collection