methyl 3-[[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]carbonylamino]thiophene-2-carboxylate

Systemtic Name: methyl 3-[[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]carbonylamino]thiophene-2-carboxylate Openeye Name: methyl 3-[[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-carbonyl]amino]thiophene-2-carboxylate CAS Name: 3-[[[4-[(4-ethylphenyl)methyl]-1-piperazin-4-iumyl]-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 3-[[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-carbonyl]amino]thiophene-2-carboxylate Traditional Name: 3-[[4-(4-ethylbenzyl)piperazin-4-ium-1-carbonyl]amino]thiophene-2-carboxylic acid methyl ester Formula: C20H26N3O3S+ MolecularWeight: 388.50374

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=O)NC3=C(SC=C3)C(=O)OC

Isomeric SMILES

CCC1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=O)NC3=C(SC=C3)C(=O)OC

InChI

InChI=1S/C20H25N3O3S/c1-3-15-4-6-16(7-5-15)14-22-9-11-23(12-10-22)20(25)21-17-8-13-27-18(17)19(24)26-2/h4-8,13H,3,9-12,14H2,1-2H3,(H,21,25)/p+1