4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium benzenolate

• ChemBase ID: 156713
• Molecular Formular: C31H35N3O
• Molecular Mass: 465.6291
• Monoisotopic Mass: 465.27801276
• SMILES: CN(C)c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1ccc(cc1)N(C)C.c1ccc(cc1)[O-]
• Canonical SMILES: C[N+](=C1C=C/C(=C(/c2ccc(cc2)N(C)C)\c2ccc(cc2)N(C)C)/C=C1)C.[O-]c1ccccc1
• InChI: InChI=1S/C25H30N3.C6H6O/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;7-6-4-2-1-3-5-6/h7-18H,1-6H3;1-5,7H/q+1;/p-1
• InChIKey: OQKHLOALMZYPGK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium benzenolate
• IUPAC Traditional name: gentian violet phenolate
• Synonyms: Carbol-Gentianaviolet solution; 石碳酸龙胆紫 溶液

Database IDs

• MDL Number: MFCD01310221
• PubChem SID: 162250850
• PubChem CID: 71312354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3081571
• LogD (pH = 7.4): 1.3943535
• Log P: 1.3955112
• Molar Refractivity: 146.0039 cm^3
• Polarizability: 45.870586 Å^3
• Polar Surface Area: 9.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 133 °F; 56 °C
• Density: 0.99 g/mL at 20 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2924
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 20/21/22-34-52/53-68
• Safety Statements: 26-36/37/39-45-61
• RID/ADR: UN 2924 3/PG 3

Product Information

• Grade: for microscopy (for Gram staining)
• Impurities: phenol