4-pentan-2-ylbenzenesulfonic acid; trimethyl(octadecyl)azanium

Systemtic Name: 4-pentan-2-ylbenzenesulfonic acid; trimethyl(octadecyl)azanium Openeye Name: 4-(1-methylbutyl)benzenesulfonic acid; trimethyl(octadecyl)ammonium CAS Name: 4-pentan-2-ylbenzenesulfonic acid; trimethyl(octadecyl)ammonium IUPAC Name: 4-pentan-2-ylbenzenesulfonic acid; trimethyl(octadecyl)azanium Traditional Name: 4-(1-methylbutyl)besylic acid; trimethyl(stearyl)ammonium Formula: C32H62NO3S+ MolecularWeight: 540.90458

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCC(C)C1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCC(C)C1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C21H46N.C11H16O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-3-4-9(2)10-5-7-11(8-6-10)15(12,13)14/h5-21H2,1-4H3;5-9H,3-4H2,1-2H3,(H,12,13,14)/q+1;