sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-hydroxybenzene-1,3-disulfonate

• ChemBase ID: 156036
• Molecular Formular: C27H31N2NaO7S2
• Molecular Mass: 582.66401
• Monoisotopic Mass: 582.14703762
• SMILES: CCN(CC)c1ccc(cc1)/C(=C\1/C=CC(=[N+](CC)CC)C=C1)/c1cc(c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+]
• Canonical SMILES: CC[N+](=C1C=C/C(=C(\c2cc(O)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])/c2ccc(cc2)N(CC)CC)/C=C1)CC.[Na+]
• InChI: InChI=1S/C27H32N2O7S2.Na/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);/q;+1/p-1
• InChIKey: PMLFOMWMYRKZRF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-hydroxybenzene-1,3-disulfonate
• IUPAC Traditional name: sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-6-hydroxybenzene-1,3-disulfonate
• Synonyms: Food Blue 5 sodium salt; Patent blue V sodium salt; Acid blue 3 sodium salt

Database IDs

• CAS Number: 20262-76-4
• EC Number: 243-654-4
• MDL Number: MFCD09608138
• Beilstein Number: 4108121
• PubChem SID: 162250174; 24852936
• PubChem CID: 9916325
• Color Index Number: 42051

CALCULATED PROPERTIES

• Acid pKa: -2.6119459
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.0365336
• LogD (pH = 7.4): 1.1391705
• Log P: 2.3966973
• Molar Refractivity: 171.5522 cm^3
• Polarizability: 57.915283 Å^3
• Polar Surface Area: 140.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: for microscopy
• Empirical Formula (Hill Notation): C27H31N2NaO7S2