disodium 2-[[6-methoxy-1-(4-nonylphenyl)-6-oxidanylidene-hexyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: disodium 2-[[6-methoxy-1-(4-nonylphenyl)-6-oxidanylidene-hexyl]amino]-3-sulfanyl-propanoic acid Openeye Name: disodium 2-[[6-methoxy-1-(4-nonylphenyl)-6-oxo-hexyl]amino]-3-sulfanyl-propanoic acid CAS Name: disodium 3-mercapto-2-[[6-methoxy-1-(4-nonylphenyl)-6-oxohexyl]amino]propanoic acid IUPAC Name: disodium 2-[[6-methoxy-1-(4-nonylphenyl)-6-oxohexyl]amino]-3-sulfanylpropanoic acid Traditional Name: disodium 2-[[6-keto-6-methoxy-1-(4-nonylphenyl)hexyl]amino]-3-mercapto-propionic acid Formula: C25H41NNa2O4S+2 MolecularWeight: 497.64188

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC1=CC=C(C=C1)C(CCCCC(=O)OC)NC(CS)C(=O)O.[Na+].[Na+]

Isomeric SMILES

CCCCCCCCCC1=CC=C(C=C1)C(CCCCC(=O)OC)NC(CS)C(=O)O.[Na+].[Na+]

InChI

InChI=1S/C25H41NO4S.2Na/c1-3-4-5-6-7-8-9-12-20-15-17-21(18-16-20)22(26-23(19-31)25(28)29)13-10-11-14-24(27)30-2;;/h15-18,22-23,26,31H,3-14,19H2,1-2H3,(H,28,29);;/q;2*+1