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

• ChemBase ID: 105057
• Molecular Formular: C33H40ClN3
• Molecular Mass: 514.1438
• Monoisotopic Mass: 513.29107598
• SMILES: [Cl-].CCNc1c2ccccc2c(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccc(cc1)N(CC)CC
• Canonical SMILES: CCNc1ccc(c2c1cccc2)/C(=C\1/C=CC(=[N+](CC)CC)C=C1)/c1ccc(cc1)N(CC)CC.[Cl-]
• InChI: InChI=1S/C33H39N3.ClH/c1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;/h11-24H,6-10H2,1-5H3;1H
• InChIKey: ROVRRJSRRSGUOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(diethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium chloride
• IUPAC Traditional name: 4-{[4-(diethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium chloride
• Synonyms: Victoria Pure Blue BO; Basic Blue 7; VICTORIA PURE BLUE BO

Database IDs

• CAS Number: 2390-60-5
• EC Number: 219-232-0
• MDL Number: MFCD00011877
• PubChem SID: 162091784; 24853845
• PubChem CID: 75444
• Color Index Number: 42595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2773552
• LogD (pH = 7.4): 3.5295763
• Log P: 3.533762
• Molar Refractivity: 181.9623 cm^3
• Polarizability: 60.865074 Å^3
• Polar Surface Area: 18.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 619 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: Dye Content ~95%
• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C33H40ClN3

DETAILS

MP Biomedicals - 02158293

C.I. 42595
(Basic Blue 7)
Dye content: ~ 95%

Sigma Aldrich - 230987

Packaging
25 g in glass bottle