Home Other Building Blocks C.I. Ingrain Blue 1

C.I. Ingrain Blue 1

CAS No.:
75881-23-1
Catalog Number:
AG00G4CX
Molecular Formula:
C56H68Cl4CuN16S4
Molecular Weight:
1298.8643
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Purity
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Product Description
Catalog Number:
AG00G4CX
Chemical Name:
C.I. Ingrain Blue 1
CAS Number:
75881-23-1
Molecular Formula:
C56H68Cl4CuN16S4
Molecular Weight:
1298.8643
MDL Number:
MFCD00010720
IUPAC Name:
copper;[dimethylamino-[[15,24,33-tris[[dimethylamino(dimethylazaniumylidene)methyl]sulfanylmethyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]methylsulfanyl]methylidene]-dimethylazanium;tetrachloride
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
InChI Key:
CKLBXIYTBHXJEH-UHFFFAOYSA-J
SMILES:
CN(C(=[N+](C)C)SCc1ccc2c(c1)C1=NC2=Nc2[n-]c(c3c2cc(cc3)CSC(=[N+](C)C)N(C)C)N=C2N=C(N=c3[n-]c(=N1)c1ccc(cc31)CSC(=[N+](C)C)N(C)C)c1c2cc(cc1)CSC(=[N+](C)C)N(C)C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Cu+2]
EC Number:
251-705-7
Properties
Complexity:
2270  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
6  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1297.272g/mol
Formal Charge:
0
Heavy Atom Count:
81  
Hydrogen Bond Acceptor Count:
12  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1298.858g/mol
Monoisotopic Mass:
1295.275g/mol
Rotatable Bond Count:
16  
Topological Polar Surface Area:
202A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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Properties