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

Systemtic Name: 4-(4-carboxyphenyl)sulfanylbenzoate; trimethyl-(phenylmethyl)azanium Openeye Name: benzyl(trimethyl)ammonium; 4-(4-carboxyphenyl)sulfanylbenzoate CAS Name: 4-[(4-carboxyphenyl)thio]benzoate; trimethyl-(phenylmethyl)ammonium IUPAC Name: benzyl(trimethyl)azanium; 4-(4-carboxyphenyl)sulfanylbenzoate Traditional Name: benzyl(trimethyl)ammonium; 4-[(4-carboxyphenyl)thio]benzoate Formula: C38H34NO8S2- MolecularWeight: 696.80846

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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