disodium 4-acetamido-6-[[4-[1-[(2-chloranyl-5-methyl-phenyl)amino]-4,4-dimethyl-1,3-bis(oxidanylidene)pentan-2-yl]oxyphenyl]diazenyl]-7-oxidanidylperoxysulfanyl-5-(3-oxidanylidenecyclohexen-1-yl)oxy-naphthalene-2-sulfonate

Systemtic Name: disodium 4-acetamido-6-[[4-[1-[(2-chloranyl-5-methyl-phenyl)amino]-4,4-dimethyl-1,3-bis(oxidanylidene)pentan-2-yl]oxyphenyl]diazenyl]-7-oxidanidylperoxysulfanyl-5-(3-oxidanylidenecyclohexen-1-yl)oxy-naphthalene-2-sulfonate Openeye Name: disodium 4-acetamido-6-[4-[1-[(2-chloro-5-methyl-phenyl)carbamoyl]-3,3-dimethyl-2-oxo-butoxy]phenyl]azo-7-oxidoperoxysulfanyl-5-(3-oxocyclohexen-1-yl)oxy-naphthalene-2-sulfonate CAS Name: disodium 4-acetamido-6-[4-[1-(2-chloro-5-methylanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxyphenyl]azo-7-(oxidodioxythio)-5-[(3-oxo-1-cyclohexenyl)oxy]-2-naphthalenesulfonate IUPAC Name: disodium 4-acetamido-6-[[4-[1-(2-chloro-5-methylanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxyphenyl]diazenyl]-7-oxidoperoxysulfanyl-5-(3-oxocyclohexen-1-yl)oxynaphthalene-2-sulfonate Traditional Name: disodium 4-acetamido-6-[4-[1-[(2-chloro-5-methyl-phenyl)carbamoyl]-2-keto-3,3-dimethyl-butoxy]phenyl]azo-5-(3-ketocyclohexen-1-yl)oxy-7-(oxidoperoxythio)naphthalene-2-sulfonate Formula: C38H35ClN4Na2O12S2 MolecularWeight: 885.26664

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C(C)(C)C)OC2=CC=C(C=C2)N=NC3=C(C=C4C=C(C=C(C4=C3OC5=CC(=O)CCC5)NC(=O)C)S(=O)(=O)[O-])SOO[O-].[Na+].[Na+]

Isomeric SMILES

CC1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C(C)(C)C)OC2=CC=C(C=C2)N=NC3=C(C=C4C=C(C=C(C4=C3OC5=CC(=O)CCC5)NC(=O)C)S(=O)(=O)[O-])SOO[O-].[Na+].[Na+]

InChI

InChI=1S/C38H37ClN4O12S2.2Na/c1-20-9-14-28(39)29(15-20)41-37(47)35(36(46)38(3,4)5)52-25-12-10-23(11-13-25)42-43-33-31(56-55-54-48)17-22-16-27(57(49,50)51)19-30(40-21(2)44)32(22)34(33)53-26-8-6-7-24(45)18-26;;/h9-19,35,48H,6-8H2,1-5H3,(H,40,44)(H,41,47)(H,49,50,51);;/q;2*+1/p-2