ethyl 5-azanyl-3-(azepan-1-ium-1-ylmethyl)-4-cyano-thiophene-2-carboxylate

Systemtic Name: ethyl 5-azanyl-3-(azepan-1-ium-1-ylmethyl)-4-cyano-thiophene-2-carboxylate Openeye Name: ethyl 5-amino-3-(azepan-1-ium-1-ylmethyl)-4-cyano-thiophene-2-carboxylate CAS Name: 5-amino-3-(1-azepan-1-iumylmethyl)-4-cyano-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-amino-3-(azepan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate Traditional Name: 5-amino-3-(azepan-1-ium-1-ylmethyl)-4-cyano-thiophene-2-carboxylic acid ethyl ester Formula: C15H22N3O2S+ MolecularWeight: 308.41908

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)N)C#N)C[NH+]2CCCCCC2

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)N)C#N)C[NH+]2CCCCCC2

InChI

InChI=1S/C15H21N3O2S/c1-2-20-15(19)13-12(11(9-16)14(17)21-13)10-18-7-5-3-4-6-8-18/h2-8,10,17H2,1H3/p+1