2,3-bis(2-ethylhexyl)-2-sulfonato-butanedioate; (2-bromophenyl)methyl-ethyl-dimethyl-azanium

Systemtic Name: 2,3-bis(2-ethylhexyl)-2-sulfonato-butanedioate; (2-bromophenyl)methyl-ethyl-dimethyl-azanium Openeye Name: 2,3-bis(2-ethylhexyl)-2-sulfonato-butanedioate; (2-bromophenyl)methyl-ethyl-dimethyl-ammonium CAS Name: 2,3-bis(2-ethylhexyl)-2-sulfonatobutanedioate; (2-bromophenyl)methyl-ethyl-dimethylammonium IUPAC Name: 2,3-bis(2-ethylhexyl)-2-sulfonatobutanedioate; (2-bromophenyl)methyl-ethyl-dimethylazanium Traditional Name: 2,3-bis(2-ethylhexyl)-2-sulfonato-succinate; (2-bromobenzyl)-ethyl-dimethyl-ammonium Formula: C53H86Br3N3O7S MolecularWeight: 1149.04284

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CC(C(=O)[O-])C(CC(CC)CCCC)(C(=O)[O-])S(=O)(=O)[O-].CC[N+](C)(C)CC1=CC=CC=C1Br.CC[N+](C)(C)CC1=CC=CC=C1Br.CC[N+](C)(C)CC1=CC=CC=C1Br

Isomeric SMILES

CCCCC(CC)CC(C(=O)[O-])C(CC(CC)CCCC)(C(=O)[O-])S(=O)(=O)[O-].CC[N+](C)(C)CC1=CC=CC=C1Br.CC[N+](C)(C)CC1=CC=CC=C1Br.CC[N+](C)(C)CC1=CC=CC=C1Br

InChI

InChI=1S/C20H38O7S.3C11H17BrN/c1-5-9-11-15(7-3)13-17(18(21)22)20(19(23)24,28(25,26)27)14-16(8-4)12-10-6-2;3*1-4-13(2,3)9-10-7-5-6-8-11(10)12/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,24)(H,25,26,27);3*5-8H,4,9H2,1-3H3/q;3*+1/p-3