4-(4-carboxylatophenyl)sulfanylbenzoate; trimethyl-(phenylmethyl)azanium

Systemtic Name: 4-(4-carboxylatophenyl)sulfanylbenzoate; trimethyl-(phenylmethyl)azanium Openeye Name: benzyl(trimethyl)ammonium; 4-(4-carboxylatophenyl)sulfanylbenzoate CAS Name: 4-[(4-carboxylatophenyl)thio]benzoate; trimethyl-(phenylmethyl)ammonium IUPAC Name: benzyl(trimethyl)azanium; 4-(4-carboxylatophenyl)sulfanylbenzoate Traditional Name: benzyl(trimethyl)ammonium; 4-[(4-carboxylatophenyl)thio]benzoate Formula: C48H48N2O8S2-2 MolecularWeight: 845.03332

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(C)CC1=CC=CC=C1.C[N+](C)(C)CC1=CC=CC=C1.C1=CC(=CC=C1C(=O)[O-])SC2=CC=C(C=C2)C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])SC2=CC=C(C=C2)C(=O)[O-]

Isomeric SMILES

C[N+](C)(C)CC1=CC=CC=C1.C[N+](C)(C)CC1=CC=CC=C1.C1=CC(=CC=C1C(=O)[O-])SC2=CC=C(C=C2)C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])SC2=CC=C(C=C2)C(=O)[O-]

InChI

InChI=1S/2C14H10O4S.2C10H16N/c2*15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;2*1-11(2,3)9-10-7-5-4-6-8-10/h2*1-8H,(H,15,16)(H,17,18);2*4-8H,9H2,1-3H3/q;;2*+1/p-4