sodium 2,3-bis(12-decyltricosan-12-yl)-2-sulfo-butanedioate

Systemtic Name: sodium 2,3-bis(12-decyltricosan-12-yl)-2-sulfo-butanedioate Openeye Name: sodium 2,3-bis(1-decyl-1-undecyl-dodecyl)-2-sulfo-butanedioate CAS Name: sodium 2,3-bis(12-decyltricosan-12-yl)-2-sulfobutanedioate IUPAC Name: sodium 2,3-bis(12-decyltricosan-12-yl)-2-sulfobutanedioate Traditional Name: sodium 2,3-bis(1-decyl-1-undecyl-dodecyl)-2-sulfo-succinate Formula: C70H136NaO7S- MolecularWeight: 1144.87941

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C70H138O7S.Na/c1-7-13-19-25-31-37-42-48-54-60-68(59-53-47-41-35-29-23-17-11-5,61-55-49-43-38-32-26-20-14-8-2)65(66(71)72)70(67(73)74,78(75,76)77)69(62-56-50-44-36-30-24-18-12-6,63-57-51-45-39-33-27-21-15-9-3)64-58-52-46-40-34-28-22-16-10-4;/h65H,7-64H2,1-6H3,(H,71,72)(H,73,74)(H,75,76,77);/q;+1/p-2