[(dimethylamino)({[(9Z,18Z,26Z,35E)-14,23,32-tris({[(dimethylamino)(dimethyliminiumyl)methyl]sulfanyl}methyl)-9,18,27,37,39,41-hexaaza-38-cupradecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaen-5-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride

• ChemBase ID: 134119
• Molecular Formular: C58H70Cl4CuN14S4
• Molecular Mass: 1296.8882
• Monoisotopic Mass: 1293.28408053
• SMILES: CN(C)C(=[N+](C)C)SCc1ccc2c(c1)c1N=C3N=C(N=c4c5ccc(cc5c5=NC6=CC(=Cc2n1[Cu]n45)c1c6ccc(c1)CSC(=[N+](C)C)N(C)C)CSC(=[N+](C)C)N(C)C)c1c3ccc(c1)CSC(=[N+](C)C)N(C)C.[Cl-].[Cl-].[Cl-].[Cl-]
• Canonical SMILES: CN(C(=[N+](C)C)SCc1ccc2c(c1)c1N=C3N=C(c4c3ccc(c4)CSC(=[N+](C)C)N(C)C)N=c3n4[Cu]n1c2C=C1C=C(c2c1cc(CSC(=[N+](C)C)N(C)C)cc2)N=c4c1c3ccc(c1)CSC(=[N+](C)C)N(C)C)C.[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C58H70N14S4.4ClH.Cu/c1-65(2)55(66(3)4)73-31-35-17-21-40-44(25-35)39-29-48(40)59-53-46-27-37(33-75-57(69(9)10)70(11)12)19-23-42(46)50(62-53)63-54-47-28-38(34-76-58(71(13)14)72(15)16)20-24-43(47)51(64-54)61-52-45-26-36(18-22-41(45)49(30-39)60-52)32-74-56(67(5)6)68(7)8;;;;;/h17-30H,31-34H2,1-16H3;4*1H;/q+2;;;;;+2/p-4
• InChIKey: BEOJTMCQQDTYBB-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dimethylamino)({[(9Z,18Z,26Z,35E)-14,23,32-tris({[(dimethylamino)(dimethyliminiumyl)methyl]sulfanyl}methyl)-9,18,27,37,39,41-hexaaza-38-cupradecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaen-5-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride
• IUPAC Traditional name: [(dimethylamino)({[(9Z,18Z,26Z,35E)-14,23,32-tris({[(dimethylamino)(dimethyliminio)methyl]sulfanyl}methyl)-9,18,27,37,39,41-hexaaza-38-cupradecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaen-5-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride
• Synonyms: Alcian Blue; Ingrain Blue 1; Alcian Blue 8GX

Database IDs

• CAS Number: 75881-23-1
• EC Number: 278-333-8
• MDL Number: MFCD00010720
• PubChem SID: 162228396; 24890721
• PubChem CID: 71308762
• Color Index Number: 74240

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -1.2198081
• LogD (pH = 7.4): -1.2193033
• Log P: -1.2192968
• Molar Refractivity: 375.5236 cm^3
• Polarizability: 133.49664 Å^3
• Polar Surface Area: 86.42 Å^2
• Rotatable Bonds: 12
• 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: certified by the Biological Stain Commission
• Compostion: Dye content, ≥50%

DETAILS

Sigma Aldrich - A3157

Suitability
Certified for use in staining in Mowry′s pH 2.5 method, in Scott′s pH 5.7 method, and in Kreyberg′s method for keratin and mucin.