methyl 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[3-(1-azepan-1-iumyl)-1-oxopropyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[3-(azepan-1-ium-1-yl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C19H29N2O3S+ MolecularWeight: 365.51016

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CC[NH+]3CCCCCC3

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CC[NH+]3CCCCCC3

InChI

InChI=1S/C19H28N2O3S/c1-24-19(23)17-14-8-4-5-9-15(14)25-18(17)20-16(22)10-13-21-11-6-2-3-7-12-21/h2-13H2,1H3,(H,20,22)/p+1