[(dimethylamino)({[4,22,31-tris({[(dimethylamino)(dimethyliminiumyl)methyl]sulfanyl}methyl)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1(36),2,4,6,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaen-13-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride

• ChemBase ID: 103704
• Molecular Formular: C56H68Cl4CuN16S4
• Molecular Mass: 1298.86432
• Monoisotopic Mass: 1295.27457848
• SMILES: [Cl-].[Cl-].[Cl-].[Cl-].CN(C)C(=[N+](C)C)SCc1cc2c(cc1)C1=Nc3c4cc(CSC(=[N+](C)C)N(C)C)ccc4c4N=C5N=C(N=c6n([Cu]n34)c(=NC2=N1)c1c6cc(CSC(=[N+](C)C)N(C)C)cc1)c1c5cc(CSC(=[N+](C)C)N(C)C)cc1
• 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)({[4,22,31-tris({[(dimethylamino)(dimethyliminiumyl)methyl]sulfanyl}methyl)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1(36),2,4,6,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaen-13-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride
• IUPAC Traditional name: [(dimethylamino)({[4,22,31-tris({[(dimethylamino)(dimethyliminio)methyl]sulfanyl}methyl)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1(36),2,4,6,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaen-13-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride
• Synonyms: Alcian Blue; Ingrain Blue 1; ALCIAN BLUE 8 GX, CERTIFIED

Database IDs

• CAS Number: 12040-44-7
• EC Number: 278-333-8
• PubChem SID: 162103271
• PubChem CID: 16211091

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

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AY9950000

DETAILS

MP Biomedicals - 02152624

C.I. 74240
Useful as a bacterial stain, and as a dye for histiocytes and fibroblasts.

REFERENCES

• McManus, Bailie, Fed. Proc., 22, no. 2, part I, p. 190 (March-April 1963).