ethyl 5-azanyl-4-cyano-3-[[4-(phenylmethyl)piperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate

Systemtic Name: ethyl 5-azanyl-4-cyano-3-[[4-(phenylmethyl)piperidin-1-ium-1-yl]methyl]thiophene-2-carboxylate Openeye Name: ethyl 5-amino-3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-cyano-thiophene-2-carboxylate CAS Name: 5-amino-4-cyano-3-[[4-(phenylmethyl)-1-piperidin-1-iumyl]methyl]-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-amino-3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-cyanothiophene-2-carboxylate Traditional Name: 5-amino-3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-cyano-thiophene-2-carboxylic acid ethyl ester Formula: C21H26N3O2S+ MolecularWeight: 384.51504

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)N)C#N)C[NH+]2CCC(CC2)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)N)C#N)C[NH+]2CCC(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C21H25N3O2S/c1-2-26-21(25)19-18(17(13-22)20(23)27-19)14-24-10-8-16(9-11-24)12-15-6-4-3-5-7-15/h3-7,16H,2,8-12,14,23H2,1H3/p+1