sodium 3-[[3-(4-hexadecoxyphenyl)-3-oxidanylidene-propanoyl]amino]benzenesulfonate

Systemtic Name: sodium 3-[[3-(4-hexadecoxyphenyl)-3-oxidanylidene-propanoyl]amino]benzenesulfonate Openeye Name: sodium 3-[[3-(4-hexadecoxyphenyl)-3-oxo-propanoyl]amino]benzenesulfonate CAS Name: sodium 3-[[3-(4-hexadecoxyphenyl)-1,3-dioxopropyl]amino]benzenesulfonate IUPAC Name: sodium 3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonate Traditional Name: sodium 3-[[3-(4-cetyloxyphenyl)-3-keto-propanoyl]amino]besylate Formula: C31H44NNaO6S MolecularWeight: 581.73893

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)CC(=O)NC2=CC(=CC=C2)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)CC(=O)NC2=CC(=CC=C2)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C31H45NO6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-38-28-21-19-26(20-22-28)30(33)25-31(34)32-27-17-16-18-29(24-27)39(35,36)37;/h16-22,24H,2-15,23,25H2,1H3,(H,32,34)(H,35,36,37);/q;+1/p-1