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

• ChemBase ID: 111603
• Molecular Formular: C54H62CaN4O14S4
• Molecular Mass: 1159.42648
• Monoisotopic Mass: 1158.27712766
• SMILES: [Ca+2].CCN(CC)c1ccc(cc1)/C(=C\1/C=CC(=[N+](CC)CC)C=C1)/c1cc(O)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-].CCN(CC)c1ccc(cc1)/C(=C\1/C=CC(=[N+](CC)CC)C=C1)/c1cc(O)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-]
• 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.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.[Ca+2]
• InChI: InChI=1S/2C27H32N2O7S2.Ca/c2*1-5-28(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;/h2*9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);/q;;+2/p-2
• InChIKey: RTMBGDBBDQKNNZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(4-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-hydroxybenzene-1,3-disulfonate)
• IUPAC Traditional name: calcium(2+) bis(4-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-6-hydroxybenzene-1,3-disulfonate); calcium bis(4-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-6-hydroxybenzene-1,3-disulfonate)
• Synonyms: XYLENE BLUE V; Acid Blue 3 calcium salt; Acid Blue V calcium salt; Food Blue 5; Patent Blue V hemicalcium salt; Patent Blue V calcium salt; Patent Blue V 半钙盐

Database IDs

• CAS Number: 3536-49-0
• EC Number: 222-573-8
• MDL Number: MFCD00038746
• Beilstein Number: 4108121
• PubChem SID: 162089693; 24886967
• PubChem CID: 77073
• Color Index Number: 42051
• E Number: E131

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: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: KH2752000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC)
• Grade: analytical standard; for microscopy
• Empirical Formula (Hill Notation): C27H31N2O7S2 · 0.5Ca

DETAILS

MP Biomedicals - 05219994

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 76270

Other Notes
Literature for Patent Blue Violet discusses two dyes which are very similar, Color Index Numbers 42045 and 42051. Structurally they differ with regard to the substituents on one of the aromatic rings. C.I. 42045 is 2,4-disulfo-substituted while C.I. 42051 is 2,4-disulfo-5-hydroxy-substituted. This is the latter form.

Sigma Aldrich - 74748

Other Notes
Literature for Patent Blue Violet discusses two dyes which are very similar, Color Index Numbers 42045 and 42051. Structurally they differ with regard to the substituents on one of the aromatic rings. C.I. 42045 is 2,4-disulfo-substituted while C.I. 42051 is 2,4-disulfo-5-hydroxy-substituted. This is the latter form.