disodium 4-oxidanylidene-4-[2-[[(E)-12-oxidanyloctadec-9-enoyl]amino]ethoxy]-3-sulfo-butanoate

Systemtic Name: disodium 4-oxidanylidene-4-[2-[[(E)-12-oxidanyloctadec-9-enoyl]amino]ethoxy]-3-sulfo-butanoate Openeye Name: disodium 4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfo-butanoate CAS Name: disodium 4-[2-[[(E)-12-hydroxy-1-oxooctadec-9-enyl]amino]ethoxy]-4-oxo-3-sulfobutanoate IUPAC Name: disodium 4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfobutanoate Traditional Name: disodium 4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-keto-3-sulfo-butyrate Formula: C24H42NNa2O9S+ MolecularWeight: 566.63612

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(CC=CCCCCCCCC(=O)NCCOC(=O)C(CC(=O)[O-])S(=O)(=O)O)O.[Na+].[Na+]

Isomeric SMILES

CCCCCCC(C/C=C/CCCCCCCC(=O)NCCOC(=O)C(CC(=O)[O-])S(=O)(=O)O)O.[Na+].[Na+]

InChI

InChI=1S/C24H43NO9S.2Na/c1-2-3-4-11-14-20(26)15-12-9-7-5-6-8-10-13-16-22(27)25-17-18-34-24(30)21(19-23(28)29)35(31,32)33;;/h9,12,20-21,26H,2-8,10-11,13-19H2,1H3,(H,25,27)(H,28,29)(H,31,32,33);;/q;2*+1/p-1/b12-9+;;