4-{[4-(dimethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride

• ChemBase ID: 105056
• Molecular Formular: C29H32ClN3
• Molecular Mass: 458.03748
• Monoisotopic Mass: 457.22847572
• SMILES: CCNc1ccc(c2ccccc12)/C(=C/1\C=CC(=[N+](C)C)C=C1)/c1ccc(cc1)N(C)C.[Cl-]
• Canonical SMILES: CCNc1ccc(c2c1cccc2)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1ccc(cc1)N(C)C.[Cl-]
• InChI: InChI=1S/C29H31N3.ClH/c1-6-30-28-20-19-27(25-9-7-8-10-26(25)28)29(21-11-15-23(16-12-21)31(2)3)22-13-17-24(18-14-22)32(4)5;/h7-20H,6H2,1-5H3;1H
• InChIKey: JEVGKYBUANQAKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(dimethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride
• IUPAC Traditional name: 4-{[4-(dimethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride
• Synonyms: VICTORIA BLUE R; Basic Blue 11; Victoria Blue R

Database IDs

• CAS Number: 2185-86-6
• EC Number: 218-572-7
• MDL Number: MFCD00011876
• PubChem SID: 162093580; 24854026
• PubChem CID: 16599
• Color Index Number: 44040

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0420554
• LogD (pH = 7.4): 2.105684
• Log P: 2.1065302
• Molar Refractivity: 162.9679 cm^3
• Polarizability: 53.477863 Å^3
• Polar Surface Area: 18.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238°C
• Absorption Wavelength: λmax 615 nm

Safety Information

• RTECS: PA0780300
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22
• Safety Statements: S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: Dye Content ~70%
• Compostion: Dye content, 80%
• Empirical Formula (Hill Notation): C29H32ClN3

DETAILS

MP Biomedicals - 02158292

C.I. 44040
(Basic Blue 11)
Dye content: ∼ 70%

Sigma Aldrich - 234176

Packaging
25 g in glass bottle