sodium 2-sulfo-2,3-bis(16-tetradecylhentriacontan-16-yl)butanedioate

Systemtic Name: sodium 2-sulfo-2,3-bis(16-tetradecylhentriacontan-16-yl)butanedioate Openeye Name: sodium 2,3-bis(1-pentadecyl-1-tetradecyl-hexadecyl)-2-sulfo-butanedioate CAS Name: sodium 2-sulfo-2,3-bis(16-tetradecylhentriacontan-16-yl)butanedioate IUPAC Name: sodium 2-sulfo-2,3-bis(16-tetradecylhentriacontan-16-yl)butanedioate Traditional Name: sodium 2,3-bis(1-myristyl-1-pentadecyl-hexadecyl)-2-sulfo-succinate Formula: C94H184NaO7S- MolecularWeight: 1481.51733

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)C(C(=O)[O-])C(C(=O)[O-])(C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC)S(=O)(=O)O.[Na+]

Isomeric SMILES

CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)C(C(=O)[O-])C(C(=O)[O-])(C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC)S(=O)(=O)O.[Na+]

InChI

InChI=1S/C94H186O7S.Na/c1-7-13-19-25-31-37-43-49-54-60-66-72-78-84-92(83-77-71-65-59-53-47-41-35-29-23-17-11-5,85-79-73-67-61-55-50-44-38-32-26-20-14-8-2)89(90(95)96)94(91(97)98,102(99,100)101)93(86-80-74-68-62-56-48-42-36-30-24-18-12-6,87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)88-82-76-70-64-58-52-46-40-34-28-22-16-10-4;/h89H,7-88H2,1-6H3,(H,95,96)(H,97,98)(H,99,100,101);/q;+1/p-2