hexadecyl(trimethyl)azanium; 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoate

Systemtic Name: hexadecyl(trimethyl)azanium; 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoate Openeye Name: hexadecyl(trimethyl)ammonium; 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoate CAS Name: hexadecyl(trimethyl)ammonium; 4-phenoxy-3-(1-pyrrolidinyl)-5-sulfamoylbenzoate IUPAC Name: hexadecyl(trimethyl)azanium; 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate Traditional Name: cetyl(trimethyl)ammonium; 4-phenoxy-3-pyrrolidino-5-sulfamoyl-benzoate Formula: C36H59N3O5S MolecularWeight: 645.93576

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+](C)(C)C.C1CCN(C1)C2=C(C(=CC(=C2)C(=O)[O-])S(=O)(=O)N)OC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)C.C1CCN(C1)C2=C(C(=CC(=C2)C(=O)[O-])S(=O)(=O)N)OC3=CC=CC=C3

InChI

InChI=1S/C19H42N.C17H18N2O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h5-19H2,1-4H3;1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)/q+1;/p-1