4-({4-[bis(2H3)methylamino]phenyl}[4-(dimethylamino)phenyl]methylidene)-N,N-dimethylcyclohexa-2,5-dien-1-iminium trihydrate chloride

• ChemBase ID: 157489
• Molecular Formular: C25H36ClN3O3
• Molecular Mass: 462.02464
• Monoisotopic Mass: 461.24451971
• SMILES: CN(c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1ccc(cc1)N(C)C)C.O.O.O.[Cl-]
• Canonical SMILES: C[N+](=C1C=C/C(=C(/c2ccc(cc2)N(C)C)\c2ccc(cc2)N(C)C)/C=C1)C.O.O.O.[Cl-]
• InChI: InChI=1S/C25H30N3.ClH.3H2O/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;;;;/h7-18H,1-6H3;1H;3*1H2/q+1;;;;/p-1
• InChIKey: KFXQTVCGYUQQCQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[bis(^2H₃)methylamino]phenyl}[4-(dimethylamino)phenyl]methylidene)-N,N-dimethylcyclohexa-2,5-dien-1-iminium trihydrate chloride
• IUPAC Traditional name: 4-({4-[bis(^2H₃)methylamino]phenyl}[4-(dimethylamino)phenyl]methylidene)-N,N-dimethylcyclohexa-2,5-dien-1-iminium trihydrate chloride
• Synonyms: Basic Violet 3-d6; Methyl Violet 10B-d6; Crystal Violet-d6 trihydrate; 甲基紫 10B-d6; 碱性紫 3-d6; 结晶紫-d6 三水合物

Database IDs

• MDL Number: MFCD11978044
• PubChem SID: 162251626
• PubChem CID: 71312519

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: 45.872334 Å^3
• Polar Surface Area: 9.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-40-41-50/53
• Safety Statements: 26-36/37/39-46-60-61
• GHS Pictograms: GHS05; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H351-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard
• Empirical Formula (Hill Notation): C25D6H24ClN3 · 3H2O