disodium 2,2-bis[(E)-octadec-9-enyl]-3-sulfo-butanedioate

Systemtic Name: disodium 2,2-bis[(E)-octadec-9-enyl]-3-sulfo-butanedioate Openeye Name: disodium 2,2-bis[(E)-octadec-9-enyl]-3-sulfo-butanedioate CAS Name: disodium 2,2-bis[(E)-octadec-9-enyl]-3-sulfobutanedioate IUPAC Name: disodium 2,2-bis[(E)-octadec-9-enyl]-3-sulfobutanedioate Traditional Name: disodium 2,2-bis[(E)-octadec-9-enyl]-3-sulfo-succinate Formula: C40H72Na2O7S MolecularWeight: 743.04002

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)(C(C(=O)[O-])S(=O)(=O)O)C(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCCC(C(=O)[O-])(C(S(=O)(=O)O)C(=O)[O-])CCCCCCCC/C=C/CCCCCCCC.[Na+].[Na+]

InChI

InChI=1S/C40H74O7S.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(39(43)44,37(38(41)42)48(45,46)47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h17-20,37H,3-16,21-36H2,1-2H3,(H,41,42)(H,43,44)(H,45,46,47);;/q;2*+1/p-2/b19-17+,20-18+;;