2-(2-carboxylatophenyl)sulfanylbenzoate; tetraheptylazanium

Systemtic Name: 2-(2-carboxylatophenyl)sulfanylbenzoate; tetraheptylazanium Openeye Name: 2-(2-carboxylatophenyl)sulfanylbenzoate; tetraheptylammonium CAS Name: 2-[(2-carboxylatophenyl)thio]benzoate; tetraheptylammonium IUPAC Name: 2-(2-carboxylatophenyl)sulfanylbenzoate; tetraheptylazanium Traditional Name: 2-[(2-carboxylatophenyl)thio]benzoate; tetraheptylammonium Formula: C84H136N2O8S2-2 MolecularWeight: 1366.11724

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.C1=CC=C(C(=C1)C(=O)[O-])SC2=CC=CC=C2C(=O)[O-].C1=CC=C(C(=C1)C(=O)[O-])SC2=CC=CC=C2C(=O)[O-]

Isomeric SMILES

CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.C1=CC=C(C(=C1)C(=O)[O-])SC2=CC=CC=C2C(=O)[O-].C1=CC=C(C(=C1)C(=O)[O-])SC2=CC=CC=C2C(=O)[O-]

InChI

InChI=1S/2C28H60N.2C14H10O4S/c2*1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;2*15-13(16)9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)14(17)18/h2*5-28H2,1-4H3;2*1-8H,(H,15,16)(H,17,18)/q2*+1;;/p-4