3-carboxy-5-sulfo-benzoate; dimethyl(dioctadecyl)azanium

Systemtic Name: 3-carboxy-5-sulfo-benzoate; dimethyl(dioctadecyl)azanium Openeye Name: 3-carboxy-5-sulfo-benzoate; dimethyl(dioctadecyl)ammonium CAS Name: 3-carboxy-5-sulfobenzoate; dimethyl(dioctadecyl)ammonium IUPAC Name: 3-carboxy-5-sulfobenzoate; dimethyl(dioctadecyl)azanium Traditional Name: 3-carboxy-5-sulfo-benzoate; dimethyl(distearyl)ammonium Formula: C46H85NO7S MolecularWeight: 796.2346

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.C1=C(C=C(C=C1C(=O)O)S(=O)(=O)O)C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.C1=C(C=C(C=C1C(=O)O)S(=O)(=O)O)C(=O)[O-]

InChI

InChI=1S/C38H80N.C8H6O7S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h5-38H2,1-4H3;1-3H,(H,9,10)(H,11,12)(H,13,14,15)/q+1;/p-1