ethyl 2-[[1-(phenylmethyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl]sulfanyl]ethanoate

Systemtic Name: ethyl 2-[[1-(phenylmethyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl]sulfanyl]ethanoate Openeye Name: ethyl 2-[(1-benzyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)sulfanyl]acetate CAS Name: 2-[[1-(phenylmethyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl]thio]acetic acid ethyl ester IUPAC Name: ethyl 2-[(1-benzyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)sulfanyl]acetate Traditional Name: 2-[(1-benzyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)thio]acetic acid ethyl ester Formula: C17H24NO2S+ MolecularWeight: 306.44296

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CSC1=[N+](CCCCC1)CC2=CC=CC=C2

Isomeric SMILES

CCOC(=O)CSC1=[N+](CCCCC1)CC2=CC=CC=C2

InChI

InChI=1S/C17H24NO2S/c1-2-20-17(19)14-21-16-11-7-4-8-12-18(16)13-15-9-5-3-6-10-15/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3/q+1