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

Systemtic Name: 4-(4-carboxylatophenyl)sulfanylbenzoate; triethyl-(phenylmethyl)azanium Openeye Name: benzyl(triethyl)ammonium; 4-(4-carboxylatophenyl)sulfanylbenzoate CAS Name: 4-[(4-carboxylatophenyl)thio]benzoate; triethyl-(phenylmethyl)ammonium IUPAC Name: benzyl(triethyl)azanium; 4-(4-carboxylatophenyl)sulfanylbenzoate Traditional Name: benzyl(triethyl)ammonium; 4-[(4-carboxylatophenyl)thio]benzoate Formula: C54H60N2O8S2-2 MolecularWeight: 929.1928

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+](CC)(CC)CC1=CC=CC=C1.CC[N+](CC)(CC)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

CC[N+](CC)(CC)CC1=CC=CC=C1.CC[N+](CC)(CC)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.2C13H22N/c2*15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;2*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h2*1-8H,(H,15,16)(H,17,18);2*7-11H,4-6,12H2,1-3H3/q;;2*+1/p-4