trisodium 5,8-bis[(4-cyclohexyl-2-sulfonato-phenyl)amino]-9,10-bis(oxidanylidene)anthracene-1-sulfonate

Systemtic Name: trisodium 5,8-bis[(4-cyclohexyl-2-sulfonato-phenyl)amino]-9,10-bis(oxidanylidene)anthracene-1-sulfonate Openeye Name: trisodium 5,8-bis(4-cyclohexyl-2-sulfonato-anilino)-9,10-dioxo-anthracene-1-sulfonate CAS Name: trisodium 5,8-bis(4-cyclohexyl-2-sulfonatoanilino)-9,10-dioxo-1-anthracenesulfonate IUPAC Name: trisodium 5,8-bis(4-cyclohexyl-2-sulfonatoanilino)-9,10-dioxoanthracene-1-sulfonate Traditional Name: trisodium 5,8-bis(4-cyclohexyl-2-sulfonato-anilino)-9,10-diketo-anthracene-1-sulfonate Formula: C38H35N2Na3O11S3 MolecularWeight: 860.85561

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C2=CC(=C(C=C2)NC3=C4C(=C(C=C3)NC5=C(C=C(C=C5)C6CCCCC6)S(=O)(=O)[O-])C(=O)C7=C(C4=O)C=CC=C7S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

C1CCC(CC1)C2=CC(=C(C=C2)NC3=C4C(=C(C=C3)NC5=C(C=C(C=C5)C6CCCCC6)S(=O)(=O)[O-])C(=O)C7=C(C4=O)C=CC=C7S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C38H38N2O11S3.3Na/c41-37-26-12-7-13-31(52(43,44)45)34(26)38(42)36-30(40-28-17-15-25(21-33(28)54(49,50)51)23-10-5-2-6-11-23)19-18-29(35(36)37)39-27-16-14-24(20-32(27)53(46,47)48)22-8-3-1-4-9-22;;;/h7,12-23,39-40H,1-6,8-11H2,(H,43,44,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3