disodium 6-[3-[(2-methyl-3-oxidanyl-3-oxidanylidene-propanoyl)amino]phenyl]sulfanyl-6-(4-nonylphenyl)-5-oxidanyl-hexanoate

Systemtic Name: disodium 6-[3-[(2-methyl-3-oxidanyl-3-oxidanylidene-propanoyl)amino]phenyl]sulfanyl-6-(4-nonylphenyl)-5-oxidanyl-hexanoate Openeye Name: disodium 5-hydroxy-6-[3-[(3-hydroxy-2-methyl-3-oxo-propanoyl)amino]phenyl]sulfanyl-6-(4-nonylphenyl)hexanoate CAS Name: disodium 5-hydroxy-6-[[3-[(3-hydroxy-2-methyl-1,3-dioxopropyl)amino]phenyl]thio]-6-(4-nonylphenyl)hexanoate IUPAC Name: disodium 5-hydroxy-6-[3-[(3-hydroxy-2-methyl-3-oxopropanoyl)amino]phenyl]sulfanyl-6-(4-nonylphenyl)hexanoate Traditional Name: disodium 5-hydroxy-6-[[3-[(3-hydroxy-3-keto-2-methyl-propanoyl)amino]phenyl]thio]-6-(4-nonylphenyl)hexanoate Formula: C62H84N2Na2O12S2 MolecularWeight: 1159.4461

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC1=CC=C(C=C1)C(C(CCCC(=O)[O-])O)SC2=CC=CC(=C2)NC(=O)C(C)C(=O)O.CCCCCCCCCC1=CC=C(C=C1)C(C(CCCC(=O)[O-])O)SC2=CC=CC(=C2)NC(=O)C(C)C(=O)O.[Na+].[Na+]

Isomeric SMILES

CCCCCCCCCC1=CC=C(C=C1)C(C(CCCC(=O)[O-])O)SC2=CC=CC(=C2)NC(=O)C(C)C(=O)O.CCCCCCCCCC1=CC=C(C=C1)C(C(CCCC(=O)[O-])O)SC2=CC=CC(=C2)NC(=O)C(C)C(=O)O.[Na+].[Na+]

InChI

InChI=1S/2C31H43NO6S.2Na/c2*1-3-4-5-6-7-8-9-12-23-17-19-24(20-18-23)29(27(33)15-11-16-28(34)35)39-26-14-10-13-25(21-26)32-30(36)22(2)31(37)38;;/h2*10,13-14,17-22,27,29,33H,3-9,11-12,15-16H2,1-2H3,(H,32,36)(H,34,35)(H,37,38);;/q;;2*+1/p-2