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

• ChemBase编号: 111603
• 分子式: C54H62CaN4O14S4
• 平均质量: 1159.42648
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: calcium bis(4-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-hydroxybenzene-1,3-disulfonate)
• IUPAC传统名: 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)
• 别名: Patent Blue V 半钙盐; 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

登记号

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

理论计算性质

• Acid pKa: -2.6119459
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.0365336
• LogD (pH = 7.4): 1.1391705
• Log P: 2.3966973
• 摩尔折射率: 171.5522 cm^3
• 极化性: 57.915283 Å^3
• 极化表面积: 140.88 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: KH2752000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

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

详细说明

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.