2-[2-(phenylmethylsulfanyl)phenyl]ethanoate; trimethyl(3-oxidanylpropyl)azanium; iodide

Systemtic Name: 2-[2-(phenylmethylsulfanyl)phenyl]ethanoate; trimethyl(3-oxidanylpropyl)azanium; iodide Openeye Name: 2-(2-benzylsulfanylphenyl)acetate; 3-hydroxypropyl(trimethyl)ammonium; iodide CAS Name: 3-hydroxypropyl(trimethyl)ammonium; 2-[2-(phenylmethylthio)phenyl]acetate; iodide IUPAC Name: 2-(2-benzylsulfanylphenyl)acetate; 3-hydroxypropyl(trimethyl)azanium; iodide Traditional Name: 2-[2-(benzylthio)phenyl]acetate; 3-hydroxypropyl(trimethyl)ammonium; iodide Formula: C21H29INO3S- MolecularWeight: 502.42933

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(C)CCCO.C1=CC=C(C=C1)CSC2=CC=CC=C2CC(=O)[O-].[I-]

Isomeric SMILES

C[N+](C)(C)CCCO.C1=CC=C(C=C1)CSC2=CC=CC=C2CC(=O)[O-].[I-]

InChI

InChI=1S/C15H14O2S.C6H16NO.HI/c16-15(17)10-13-8-4-5-9-14(13)18-11-12-6-2-1-3-7-12;1-7(2,3)5-4-6-8;/h1-9H,10-11H2,(H,16,17);8H,4-6H2,1-3H3;1H/q;+1;/p-2