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

• ChemBase ID: 128824
• Molecular Formular: C19H18ClN3
• Molecular Mass: 323.81932
• Monoisotopic Mass: 323.11892527
• SMILES: C1=CC(=[NH2+])C=C/C/1=C(/c1ccc(cc1)N)\c1ccc(cc1)N.[Cl-]
• Canonical SMILES: [NH2+]=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
• InChIKey: JUQPZRLQQYSMEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium chloride
• IUPAC Traditional name: 4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium chloride
• Synonyms: Pararosaniline hydrochloride; Pararosaniline chloride; C.I. 42500; C.I. Basic Red 9, monohydrochloride; Para magenta; Pararosaniline

Database IDs

• CAS Number: 569-61-9
• PubChem SID: 162223128
• PubChem CID: 11292; 9840203
• KEGG ID: C19210
• Unique Ingredient Identifier: 20N4C0M8NM
• Wikipedia Title: Pararosaniline

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

• Solubility: Slightly soluble in water
• Apperance: Green crystalline solid
• Melting Point: 268-270°C (541-543 K) dec.