tetraazanium 2-[14-[(4-oxidanyl-4-oxidanylidene-3-sulfonato-butanoyl)amino]tetradecyl]butanedioate

Systemtic Name: tetraazanium 2-[14-[(4-oxidanyl-4-oxidanylidene-3-sulfonato-butanoyl)amino]tetradecyl]butanedioate Openeye Name: tetraammonium 2-[14-[(4-hydroxy-4-oxo-3-sulfonato-butanoyl)amino]tetradecyl]butanedioate CAS Name: tetraammonium 2-[14-[(4-hydroxy-1,4-dioxo-3-sulfonatobutyl)amino]tetradecyl]butanedioate IUPAC Name: tetraazanium 2-[14-[(4-hydroxy-4-oxo-3-sulfonatobutanoyl)amino]tetradecyl]butanedioate Traditional Name: tetraammonium 2-[14-[(4-hydroxy-4-keto-3-sulfonato-butanoyl)amino]tetradecyl]succinate Formula: C88H160N8O40S4-8 MolecularWeight: 2098.5016

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Descriptors Computed from Structure

Canonical SMILES:

C(CCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])CCCCCCC(CC(=O)[O-])C(=O)[O-].C(CCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])CCCCCCC(CC(=O)[O-])C(=O)[O-].C(CCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])CCCCCCC(CC(=O)[O-])C(=O)[O-].C(CCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])CCCCCCC(CC(=O)[O-])C(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+]

Isomeric SMILES

C(CCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])CCCCCCC(CC(=O)[O-])C(=O)[O-].C(CCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])CCCCCCC(CC(=O)[O-])C(=O)[O-].C(CCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])CCCCCCC(CC(=O)[O-])C(=O)[O-].C(CCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])CCCCCCC(CC(=O)[O-])C(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+]

InChI

InChI=1S/4C22H39NO10S.4H3N/c4*24-19(16-18(22(29)30)34(31,32)33)23-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17(21(27)28)15-20(25)26;;;;/h4*17-18H,1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32,33);4*1H3/p-8