copper(2+) ion [(dimethylamino)({[16,24,33-tris({[(dimethylamino)(dimethyliminiumyl)methyl]sulfanyl}methyl)-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaen-6-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride

• ChemBase ID: 125670
• Molecular Formular: C56H68Cl4CuN16S4++
• Molecular Mass: 1298.86432
• Monoisotopic Mass: 1295.27457848
• SMILES: [Cu+2].[Cl-].[Cl-].[Cl-].[Cl-].S(C(=[N+](C)C)N(C)C)Cc1ccc2/C/3=N/C4=N/C(=N\C5=N/C(=N\C6=N/C(=N\C(=N3)c2c1)/c1c6cc(cc1)CSC(=[N+](C)C)N(C)C)/c1c5cc(cc1)CSC(=[N+](C)C)N(C)C)/c1c4ccc(c1)CSC(=[N+](C)C)N(C)C
• Canonical SMILES: CN(C(=[N+](C)C)SCc1ccc2c(c1)C1=N/C/2=N\C2=N/C(=N\C3=N/C(=N\C4=N/C(=N\1)/c1ccc(cc41)CSC(=[N+](C)C)N(C)C)/c1c3ccc(c1)CSC(=[N+](C)C)N(C)C)/c1c2cc(cc1)CSC(=[N+](C)C)N(C)C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Cu+2]
• 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+4;;;;;+2/p-4/b57-45-,57-46-,60-47-,60-49-,62-48-,62-50-,64-51-,64-52-
• InChIKey: NDCUVBKGUBGMST-GTCPBLQMSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: copper(2+) ion [(dimethylamino)({[16,24,33-tris({[(dimethylamino)(dimethyliminiumyl)methyl]sulfanyl}methyl)-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^3,^1^0.1^1^2,^1^9.1^2^1,^2^8.0^4,^9.0^1^3,^1^8.0^2^2,^2^7.0^3^1,^3^6]tetraconta-1,3(40),4,6,8,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaen-6-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride
• IUPAC Traditional name: copper(2+) ion [(dimethylamino)({[16,24,33-tris({[(dimethylamino)(dimethyliminio)methyl]sulfanyl}methyl)-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^3,^1^0.1^1^2,^1^9.1^2^1,^2^8.0^4,^9.0^1^3,^1^8.0^2^2,^2^7.0^3^1,^3^6]tetraconta-1,3(40),4,6,8,10,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-icosaen-6-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride
• Synonyms: Alcian blue 8GX; Ingrain blue 1, C.I. 74240; "chloromethylated copper phthalocyanine-thiourea reaction products"; Alcian blue stain

Database IDs

• CAS Number: 33864-99-2
• PubChem SID: 162220020
• PubChem CID: 71308148; 3084579
• Chemspider ID: 2341620
• Wikipedia Title: Alcian_blue_stain

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): -6.9050355
• LogD (pH = 7.4): -6.9050355
• Log P: -6.9050355
• Molar Refractivity: 371.0992 cm^3
• Polarizability: 121.06911 Å^3
• Polar Surface Area: 123.88 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false