dimethyl-(2-oxidanylhexadecyl)-(phenylmethyl)azanium; 2-sulfobutanedioate

Systemtic Name: dimethyl-(2-oxidanylhexadecyl)-(phenylmethyl)azanium; 2-sulfobutanedioate Openeye Name: benzyl-(2-hydroxyhexadecyl)-dimethyl-ammonium; 2-sulfobutanedioate CAS Name: 2-hydroxyhexadecyl-dimethyl-(phenylmethyl)ammonium; 2-sulfobutanedioate IUPAC Name: benzyl-(2-hydroxyhexadecyl)-dimethylazanium; 2-sulfobutanedioate Traditional Name: benzyl-(2-hydroxyhexadecyl)-dimethyl-ammonium; 2-sulfosuccinate Formula: C29H50NO8S- MolecularWeight: 572.7742

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCC(C[N+](C)(C)CC1=CC=CC=C1)O.C(C(C(=O)[O-])S(=O)(=O)O)C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCC(C[N+](C)(C)CC1=CC=CC=C1)O.C(C(C(=O)[O-])S(=O)(=O)O)C(=O)[O-]

InChI

InChI=1S/C25H46NO.C4H6O7S/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-25(27)23-26(2,3)22-24-19-16-15-17-20-24;5-3(6)1-2(4(7)8)12(9,10)11/h15-17,19-20,25,27H,4-14,18,21-23H2,1-3H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)/q+1;/p-2