zinc(2+) ion N,N-dimethyl-8H-10-oxa-5-azatetraphen-8-iminium trichloride

• ChemBase ID: 111004
• Molecular Formular: C18H15Cl3N2OZn
• Molecular Mass: 447.0635
• Monoisotopic Mass: 443.95413815
• SMILES: [Cl-].[Cl-].[Cl-].[Zn+2].C[N+](=c1ccc2nc3c(oc2c1)ccc1ccccc31)C
• Canonical SMILES: C[N+](=c1ccc2c(c1)oc1c(n2)c2ccccc2cc1)C.[Cl-].[Cl-].[Cl-].[Zn+2]
• InChI: InChI=1S/C18H15N2O.3ClH.Zn/c1-20(2)13-8-9-15-17(11-13)21-16-10-7-12-5-3-4-6-14(12)18(16)19-15;;;;/h3-11H,1-2H3;3*1H;/q+1;;;;+2/p-3
• InChIKey: YTEJSAFVYHDCSN-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion N,N-dimethyl-8H-10-oxa-5-azatetraphen-8-iminium trichloride
• IUPAC Traditional name: zinc, ion (zn2+) N,N-dimethyl-10-oxa-5-azatetraphen-8-iminium trichloride
• Synonyms: PHENYLENE BLUE

Database IDs

• CAS Number: 7057-57-0
• EC Number: 203-338-6
• PubChem SID: 162103063
• PubChem CID: 81506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2128973
• LogD (pH = 7.4): -0.21289718
• Log P: -0.21289718
• Molar Refractivity: 99.4593 cm^3
• Polarizability: 33.09554 Å^3
• Polar Surface Area: 24.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true