N,N-dimethyl-2-(4H-thieno[3,2-b]pyrrol-4-ium-6-yl)ethanamine benzoate

Systemtic Name: N,N-dimethyl-2-(4H-thieno[3,2-b]pyrrol-4-ium-6-yl)ethanamine benzoate Openeye Name: N,N-dimethyl-2-(4H-thieno[3,2-b]pyrrol-4-ium-6-yl)ethanamine benzoate CAS Name: N,N-dimethyl-2-(4H-thieno[3,2-b]pyrrol-4-ium-6-yl)ethanamine benzoate IUPAC Name: N,N-dimethyl-2-(4H-thieno[3,2-b]pyrrol-4-ium-6-yl)ethanamine benzoate Traditional Name: dimethyl-[2-(4H-thieno[3,2-b]pyrrol-4-ium-6-yl)ethyl]amine benzoate Formula: C17H20N2O2S MolecularWeight: 316.4179

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCC1=C[NH2+]C2=C1SC=C2.C1=CC=C(C=C1)C(=O)[O-]

Isomeric SMILES

CN(C)CCC1=C[NH2+]C2=C1SC=C2.C1=CC=C(C=C1)C(=O)[O-]

InChI

InChI=1S/C10H14N2S.C7H6O2/c1-12(2)5-3-8-7-11-9-4-6-13-10(8)9;8-7(9)6-4-2-1-3-5-6/h4,6-7,11H,3,5H2,1-2H3;1-5H,(H,8,9)