methyl 1-methyl-5-[[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]sulfonyl]pyrrole-2-carboxylate

Systemtic Name: methyl 1-methyl-5-[[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]sulfonyl]pyrrole-2-carboxylate Openeye Name: methyl 5-[(4-benzyl-1,4-diazepan-4-ium-1-yl)sulfonyl]-1-methyl-pyrrole-2-carboxylate CAS Name: 1-methyl-5-[[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]sulfonyl]-2-pyrrolecarboxylic acid methyl ester IUPAC Name: methyl 5-[(4-benzyl-1,4-diazepan-4-ium-1-yl)sulfonyl]-1-methylpyrrole-2-carboxylate Traditional Name: 5-[(4-benzyl-1,4-diazepan-4-ium-1-yl)sulfonyl]-1-methyl-pyrrole-2-carboxylic acid methyl ester Formula: C19H26N3O4S+ MolecularWeight: 392.49244

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=CC=C1S(=O)(=O)N2CCC[NH+](CC2)CC3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CN1C(=CC=C1S(=O)(=O)N2CCC[NH+](CC2)CC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C19H25N3O4S/c1-20-17(19(23)26-2)9-10-18(20)27(24,25)22-12-6-11-21(13-14-22)15-16-7-4-3-5-8-16/h3-5,7-10H,6,11-15H2,1-2H3/p+1