dimethyl 3-methyl-5-[3-[4-(phenylcarbonyl)-1,4-diazepan-1-ium-1-yl]propanoylamino]thiophene-2,4-dicarboxylate

Systemtic Name: dimethyl 3-methyl-5-[3-[4-(phenylcarbonyl)-1,4-diazepan-1-ium-1-yl]propanoylamino]thiophene-2,4-dicarboxylate Openeye Name: dimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-ium-1-yl)propanoylamino]-3-methyl-thiophene-2,4-dicarboxylate CAS Name: 5-[[3-(4-benzoyl-1,4-diazepan-1-ium-1-yl)-1-oxopropyl]amino]-3-methylthiophene-2,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-ium-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate Traditional Name: 5-[3-(4-benzoyl-1,4-diazepan-1-ium-1-yl)propanoylamino]-3-methyl-thiophene-2,4-dicarboxylic acid dimethyl ester Formula: C24H30N3O6S+ MolecularWeight: 488.5765

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)OC)NC(=O)CC[NH+]2CCCN(CC2)C(=O)C3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CC1=C(SC(=C1C(=O)OC)NC(=O)CC[NH+]2CCCN(CC2)C(=O)C3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C24H29N3O6S/c1-16-19(23(30)32-2)21(34-20(16)24(31)33-3)25-18(28)10-13-26-11-7-12-27(15-14-26)22(29)17-8-5-4-6-9-17/h4-6,8-9H,7,10-15H2,1-3H3,(H,25,28)/p+1