4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium acetate

• ChemBase ID: 105966
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: CC(=O)[O-].Nc1ccc(cc1)/C(=C/1\C=CC(=[NH2+])C=C1)/c1ccc(N)cc1
• Canonical SMILES: [NH2+]=C1C=C/C(=C(\c2ccc(cc2)N)/c2ccc(cc2)N)/C=C1.[O-]C(=O)C
• InChI: InChI=1S/C19H17N3.C2H4O2/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;1-2(3)4/h1-12,20H,21-22H2;1H3,(H,3,4)
• InChIKey: YIXIVOYGLPFDCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium acetate
• IUPAC Traditional name: 4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium; acetate ion
• Synonyms: C.I. 42500; PARAROSANILINE ACETATE

Database IDs

• CAS Number: 6035-94-5
• EC Number: 227-918-6
• PubChem SID: 162087266
• PubChem CID: 2735112

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.23700853
• LogD (pH = 7.4): 1.4144574
• Log P: 2.8143616
• Molar Refractivity: 116.7541 cm^3
• Polarizability: 34.791832 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-203°C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02195365

C.I. 42500
Metallic green powder