2-benzofuran-1,3-dione; hexadecyl(trimethyl)azanium; bromide

Systemtic Name: 2-benzofuran-1,3-dione; hexadecyl(trimethyl)azanium; bromide Openeye Name: hexadecyl(trimethyl)ammonium; isobenzofuran-1,3-dione; bromide CAS Name: hexadecyl(trimethyl)ammonium; isobenzofuran-1,3-dione; bromide IUPAC Name: 2-benzofuran-1,3-dione; hexadecyl(trimethyl)azanium; bromide Traditional Name: cetyl(trimethyl)ammonium; phthalic anhydride; bromide Formula: C27H46BrNO3 MolecularWeight: 512.56304

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+](C)(C)C.C1=CC=C2C(=C1)C(=O)OC2=O.[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)C.C1=CC=C2C(=C1)C(=O)OC2=O.[Br-]

InChI

InChI=1S/C19H42N.C8H4O3.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;9-7-5-3-1-2-4-6(5)8(10)11-7;/h5-19H2,1-4H3;1-4H;1H/q+1;;/p-1