Structural Complex
Chemical ID: CGO
IUPAC Name: sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2cc(/N=N/c3ccc(-c4ccc(/N=N/c5ccc6ccccc6c5)cc4)cc3)ccc2c1
InChI: InChI=1S/C32H22N4/c1-3-7-27-21-31(19-13-23(27)5-1)35-33-29-15-9-25(10-16-29)26-11-17-30(18-12-26)34-36-32-20-14-24-6-2-4-8-28(24)22-32/h1-22H/b35-33+,36-34+
InChI Key: IBTVBUYAYIDDQZ-LBYUQGKWSA-N
Physiochemical Descriptor:
Formula: C32 H22 N6 Na2 O6 S2
Molecular weight: 696.663
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 2
Rotatable Bonds: 11
Heavy Atoms: 48
Systematic name
Program Version Descriptor
ACDLabs 14.52 {mu-[3,3'-{[1,1'-biphenyl]-4,4'-diylbis[(E)-diazene-2,1-diyl]}bis(4-aminonaphthalene-1-sulfonato-kappaO)]}disodium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 [Na+][O-]S(=O)(=O)c1cc(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3ccccc3c2N)S(=O)(=O)[O-][Na+])c(N)c2ccccc12
InChI InChI 1.06 InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b37-35+,38-36+;;
InChIKey InChI 1.06 IQFVPQOLBLOTPF-HKXUKFGYSA-L
SMILES_CANONICAL CACTVS 3.385 Nc1c(cc(c2ccccc12)[S](=O)(=O)[O-][Na+])N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](=O)(=O)[O-][Na+]
SMILES CACTVS 3.385 Nc1c(cc(c2ccccc12)[S](=O)(=O)[O-][Na+])N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](=O)(=O)[O-][Na+]
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1cc2c(cc(c(c2cc1)N)/N=N/c3ccc(cc3)c4ccc(cc4)/N=N/c5c(c6c(c(c5)S(=O)(=O)[O-][Na+])cccc6)N)S(=O)(=O)[O-][Na+]
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc2c(c1)c(cc(c2N)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)[O-][Na+])S(=O)(=O)[O-][Na+]
Chemical Database Mapping
Database Reference ID
SureChEMBL SCHEMBL25635
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