[(dimethylamino)({[(9Z,18Z,26Z,35Z)-13,22,31-tris({[(dimethylamino)(dimethyliminiumyl)methyl]sulfanyl}methyl)-9,18,27,36,37,39,40,41-octaaza-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-4-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride

• ChemBase ID: 134120
• Molecular Formular: C56H68Cl4CuN16S4
• Molecular Mass: 1298.86432
• Monoisotopic Mass: 1295.27457848
• SMILES: CN(C)C(=[N+](C)C)SCc1ccc2c(c1)c1N=C3N=C(N=c4c5ccc(cc5c5=NC6=NC(=Nc2n1[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]n1c2N=C1N=C(c2c1cc(cc2)CSC(=[N+](C)C)N(C)C)N=c4c1c3ccc(c1)CSC(=[N+](C)C)N(C)C)C.[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C56H68N16S4.4ClH.Cu/c1-65(2)53(66(3)4)73-29-33-17-21-37-41(25-33)49-57-45(37)62-50-43-27-35(31-75-55(69(9)10)70(11)12)19-23-39(43)47(59-50)64-52-44-28-36(32-76-56(71(13)14)72(15)16)20-24-40(44)48(60-52)63-51-42-26-34(18-22-38(42)46(58-51)61-49)30-74-54(67(5)6)68(7)8;;;;;/h17-28H,29-32H2,1-16H3;4*1H;/q+2;;;;;+2/p-4
• InChIKey: CKLBXIYTBHXJEH-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dimethylamino)({[(9Z,18Z,26Z,35Z)-13,22,31-tris({[(dimethylamino)(dimethyliminiumyl)methyl]sulfanyl}methyl)-9,18,27,36,37,39,40,41-octaaza-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-4-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride
• IUPAC Traditional name: [(dimethylamino)({[(9Z,18Z,26Z,35Z)-13,22,31-tris({[(dimethylamino)(dimethyliminio)methyl]sulfanyl}methyl)-9,18,27,36,37,39,40,41-octaaza-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-4-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: 162228397; 24891421; 24890962
• PubChem CID: 16211091
• Color Index Number: 74240

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -2.0814974
• LogD (pH = 7.4): -2.0814967
• Log P: -2.0814967
• Molar Refractivity: 373.936 cm^3
• Polarizability: 129.64282 Å^3
• Polar Surface Area: 112.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

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

Product Information

• Compostion: Dye content, ~50%
• Suitability: suitable for detection of glycoproteins

DETAILS

Sigma Aldrich - A5268

Application
Alcian Blue 8GX is used as a heteroglycan stain for neutral, sulfated and phosphated mucopolysaccharides and glycosaminoglycans in tissues such as cartilage and extracellular matrices.