hexadecyl(trimethyl)azanium; 2-(3-oxidanidyl-6-oxidanylidene-xanthen-9-yl)benzoate

Systemtic Name: hexadecyl(trimethyl)azanium; 2-(3-oxidanidyl-6-oxidanylidene-xanthen-9-yl)benzoate Openeye Name: hexadecyl(trimethyl)ammonium; 2-(3-oxido-6-oxo-xanthen-9-yl)benzoate CAS Name: hexadecyl(trimethyl)ammonium; 2-(3-oxido-6-oxo-9-xanthenyl)benzoate IUPAC Name: hexadecyl(trimethyl)azanium; 2-(3-oxido-6-oxoxanthen-9-yl)benzoate Traditional Name: cetyl(trimethyl)ammonium; 2-(3-keto-6-oxido-xanthen-9-yl)benzoate Formula: C58H94N2O5 MolecularWeight: 899.37736

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)[O-])C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)[O-])C(=O)[O-]

InChI

InChI=1S/C20H12O5.2C19H42N/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h1-10,21H,(H,23,24);2*5-19H2,1-4H3/q;2*+1/p-2