[(dimethylamino)({[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-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-4-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride

• ChemBase ID: 157675
• Molecular Formular: C56H74Cl4CuN16S4
• Molecular Mass: 1304.91196
• Monoisotopic Mass: 1301.32152867
• SMILES: CN(C)C(=[N+](C)C)SCc1ccc2c(c1)c1Nc3[nH]c(Nc4c5ccc(cc5c5n4[Cu]n1c2Nc1[nH]c(N5)c2c1cc(cc2)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)c1Nc3[nH]c(c4c3ccc(c4)CSC(=[N+](C)C)N(C)C)Nc3n4[Cu]n1c2Nc1[nH]c(c2c1cc(CSC(=[N+](C)C)N(C)C)cc2)Nc4c1c3ccc(c1)CSC(=[N+](C)C)N(C)C)C.[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C56H74N16S4.4ClH.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;;;;;/h17-28,57,60-64H,29-32H2,1-16H3;4*1H;/q+2;;;;;+2/p-4
• InChIKey: PQOXUOVCMGNHJR-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dimethylamino)({[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-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-4-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride
• IUPAC Traditional name: [(dimethylamino)({[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-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-4-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride
• Synonyms: Alcianblue 8GX solution; 阿尔新蓝 8GX 溶液

Database IDs

• CAS Number: 75881-23-1
• MDL Number: MFCD00010720
• PubChem SID: 162251812
• PubChem CID: 71312587

CALCULATED PROPERTIES

• Log P: -1.3166968
• Molar Refractivity: 368.5278 cm^3
• Polarizability: 131.3862 Å^3
• Polar Surface Area: 129.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false
• Acid pKa: 13.650935
• H Acceptors: 4
• H Donor: 6
• LogD (pH = 5.5): -1.3166968
• LogD (pH = 7.4): -1.316697

PROPERTIES

Safety Information

• German water hazard class: 2

Product Information

• Concentration: 1% in solution (in 3% acetic acid)
• Grade: for microscopy

DETAILS

Sigma Aldrich - 66011

Analysis Note
1% solution in 3% acetic acid