ethyl 5-methyl-2-[2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanoylamino]-4-phenyl-thiophene-3-carboxylate

Systemtic Name: ethyl 5-methyl-2-[2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanoylamino]-4-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 5-methyl-2-[[2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)acetyl]amino]-4-phenyl-thiophene-3-carboxylate CAS Name: 5-methyl-2-[[2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-oxoethyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-methyl-2-[[2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate Traditional Name: 5-methyl-2-[[2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)acetyl]amino]-4-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C22H31N3O3S+2 MolecularWeight: 417.56484

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=O)C[NH+]3CCC[NH+](CC3)C

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=O)C[NH+]3CCC[NH+](CC3)C

InChI

InChI=1S/C22H29N3O3S/c1-4-28-22(27)20-19(17-9-6-5-7-10-17)16(2)29-21(20)23-18(26)15-25-12-8-11-24(3)13-14-25/h5-7,9-10H,4,8,11-15H2,1-3H3,(H,23,26)/p+2