disodium 4-acetamido-6-[[4-[1-[[2-chloranyl-5-(1-dodecoxy-1-oxidanylidene-propan-2-yl)oxycarbonyl-phenyl]amino]-3-(4-methoxyphenyl)-1,3-bis(oxidanylidene)propan-2-yl]oxyphenyl]diazenyl]-5-[1,3-dimethyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]oxy-7-oxidanidylperoxysulfanyl-naphthalene-2-sulfonate

Systemtic Name: disodium 4-acetamido-6-[[4-[1-[[2-chloranyl-5-(1-dodecoxy-1-oxidanylidene-propan-2-yl)oxycarbonyl-phenyl]amino]-3-(4-methoxyphenyl)-1,3-bis(oxidanylidene)propan-2-yl]oxyphenyl]diazenyl]-5-[1,3-dimethyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]oxy-7-oxidanidylperoxysulfanyl-naphthalene-2-sulfonate Openeye Name: disodium 4-acetamido-6-[4-[1-[[2-chloro-5-(2-dodecoxy-1-methyl-2-oxo-ethoxy)carbonyl-phenyl]carbamoyl]-2-(4-methoxyphenyl)-2-oxo-ethoxy]phenyl]azo-5-(1,3-dimethyl-2,4-dioxo-pyrimidin-5-yl)oxy-7-oxidoperoxysulfanyl-naphthalene-2-sulfonate CAS Name: disodium 4-acetamido-6-[4-[1-[2-chloro-5-[(1-dodecoxy-1-oxopropan-2-yl)oxy-oxomethyl]anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]oxyphenyl]azo-5-[(1,3-dimethyl-2,4-dioxo-5-pyrimidinyl)oxy]-7-(oxidodioxythio)-2-naphthalenesulfonate IUPAC Name: disodium 4-acetamido-6-[[4-[1-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]oxyphenyl]diazenyl]-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)oxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate Traditional Name: disodium 4-acetamido-6-[4-[1-[[2-chloro-5-(2-keto-2-lauryloxy-1-methyl-ethoxy)carbonyl-phenyl]carbamoyl]-2-keto-2-(4-methoxyphenyl)ethoxy]phenyl]azo-5-(2,4-diketo-1,3-dimethyl-pyrimidin-5-yl)oxy-7-(oxidoperoxythio)naphthalene-2-sulfonate Formula: C56H59ClN6Na2O18S2 MolecularWeight: 1249.6596

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOC(=O)C(C)OC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C2=CC=C(C=C2)OC)OC3=CC=C(C=C3)N=NC4=C(C=C5C=C(C=C(C5=C4OC6=CN(C(=O)N(C6=O)C)C)NC(=O)C)S(=O)(=O)[O-])SOO[O-].[Na+].[Na+]

Isomeric SMILES

CCCCCCCCCCCCOC(=O)C(C)OC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C2=CC=C(C=C2)OC)OC3=CC=C(C=C3)N=NC4=C(C=C5C=C(C=C(C5=C4OC6=CN(C(=O)N(C6=O)C)C)NC(=O)C)S(=O)(=O)[O-])SOO[O-].[Na+].[Na+]

InChI

InChI=1S/C56H61ClN6O18S2.2Na/c1-7-8-9-10-11-12-13-14-15-16-27-76-54(68)33(2)77-55(69)36-19-26-42(57)43(29-36)59-52(66)51(49(65)35-17-22-39(75-6)23-18-35)78-40-24-20-38(21-25-40)60-61-48-46(82-81-80-71)30-37-28-41(83(72,73)74)31-44(58-34(3)64)47(37)50(48)79-45-32-62(4)56(70)63(5)53(45)67;;/h17-26,28-33,51,71H,7-16,27H2,1-6H3,(H,58,64)(H,59,66)(H,72,73,74);;/q;2*+1/p-2