methyl 2-[2-(azepan-1-ium-1-yl)ethanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate

Systemtic Name: methyl 2-[2-(azepan-1-ium-1-yl)ethanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate Openeye Name: methyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate CAS Name: 2-[[2-(1-azepan-1-iumyl)-1-oxoethyl]amino]-4-(3,4-dimethylphenyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate Traditional Name: 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid methyl ester Formula: C22H29N2O3S+ MolecularWeight: 401.54226

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C2=CSC(=C2C(=O)OC)NC(=O)C[NH+]3CCCCCC3)C

Isomeric SMILES

CC1=C(C=C(C=C1)C2=CSC(=C2C(=O)OC)NC(=O)C[NH+]3CCCCCC3)C

InChI

InChI=1S/C22H28N2O3S/c1-15-8-9-17(12-16(15)2)18-14-28-21(20(18)22(26)27-3)23-19(25)13-24-10-6-4-5-7-11-24/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H,23,25)/p+1