Molecule ID: 136254573

IUPAC Name: copper;5-hydroxy-2-[[4-[[5-hydroxy-6-[(2-hydroxy-5-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-6-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid

Description: The molecule is the copper coordination entity formed from Reactive Red 6 hapten by coordination to copper of the two hydroxy groups of each phenylazo-2-naphthyl substituent. It has a role as an epitope. It is a member of azobenzenes, a bis(azo) compound, a diamino-1,3,5-triazine, a naphthalenesulfonic acid and a copper coordination entity. It contains a Reactive Red 6 hapten.

SMILES: O=S(=O)(O)c1ccc(O)c(N=Nc2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(N=c4ncnc(Nc5ccc6c(O)c(N=Nc7cc(S(=O)(=O)O)ccc7O)c(S(=O)(=O)O)cc6c5S(=O)(=O)O)[nH]4)ccc3c2O)c1.[Cu].[Cu]

SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][=Branch2][=Branch1][N][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch2][=Branch1][N][N][=C][N][=C][N][=C][Branch2][Branch1][#C][N][C][=C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][=Branch1][N][=N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][Ring1][#Branch2][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][O][NH1][Ring2][Ring2][#Branch1][C][=C][C][Ring2][Branch1][C][=C][Ring2][Branch1][#Branch2][O][=C][Ring2][=Branch1][Ring2].[Cu].[Cu]

InChI: InChI=1S/C35H25N9O22S6.2Cu/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46;;/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40);;

Molecular Properties:
- Polar Surface Area: 570.0 Ų
- LogP: nan