[(dimethylamino)({[14,22,31-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),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaen-4-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride

• ChemBase ID: 107367
• Molecular Formular: C56H68Cl4CuN16S4
• Molecular Mass: 1298.86432
• Monoisotopic Mass: 1295.27457848
• SMILES: [Cl-].[Cl-].[Cl-].[Cl-].CN(C)C(=[N+](C)C)SCc1cc2c(cc1)c1N=C3N=C(N=c4c5cc(CSC(=[N+](C)C)N(C)C)ccc5c5=NC6=NC(=Nc2n1[Cu]n45)c1ccc(CSC(=[N+](C)C)N(C)C)cc61)c1cc(CSC(=[N+](C)C)N(C)C)ccc31
• 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(c2c1ccc(c2)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)49-58-45(37)57-46-38-22-18-35(31-75-55(69(9)10)70(11)12)27-43(38)51(59-46)64-52-44-28-36(32-76-56(71(13)14)72(15)16)20-24-40(44)48(63-52)62-50-42-26-34(19-23-39(42)47(60-49)61-50)30-74-54(67(5)6)68(7)8;;;;;/h17-28H,29-32H2,1-16H3;4*1H;/q+2;;;;;+2/p-4
• InChIKey: KDXHLJMVLXJXCW-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dimethylamino)({[14,22,31-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),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaen-4-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride
• IUPAC Traditional name: [(dimethylamino)({[14,22,31-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),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaen-4-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride
• Synonyms: ALCIAN BLUE

Database IDs

• CAS Number: 33864-99-2
• EC Number: 251-705-7
• PubChem SID: 162093235
• PubChem CID: 71299743

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

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• Risk Statements: R:58-36/37/38
• Safety Statements: S:20-25-26-37/39-61