{4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}iminiumyl chloride

• ChemBase ID: 110850
• Molecular Formular: C19H17ClN3
• Molecular Mass: 322.81138
• Monoisotopic Mass: 322.11110024
• SMILES: [Cl-].Nc1ccc(cc1)/C(=C/1\C=CC(=[NH+])C=C1)/c1ccc(N)cc1
• Canonical SMILES: [NH+]=C1C=C/C(=C(\c2ccc(cc2)N)/c2ccc(cc2)N)/C=C1.[Cl-]
• InChI: InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H/q+1;/p-1
• InChIKey: CFMBLFKJJUTDGO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}iminiumyl chloride
• IUPAC Traditional name: {4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}iminio chloride
• Synonyms: DIAMANTE FUCHSINE

Database IDs

• CAS Number: 569-61-9
• PubChem SID: 162096496
• PubChem CID: 44135511

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.7392678
• LogD (pH = 7.4): 3.7645707
• Log P: 3.7649
• Molar Refractivity: 115.9541 cm^3
• Polarizability: 34.50042 Å^3
• Polar Surface Area: 75.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216555

MP Biomedicals Rare Chemical collection