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

Systemtic Name: 1-methyl-4-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]pyrrole-2-carboxylate Openeye Name: 1-methyl-4-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]pyrrole-2-carboxylate CAS Name: 1-methyl-4-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]-2-pyrrolecarboxylate IUPAC Name: 1-methyl-4-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]pyrrole-2-carboxylate Traditional Name: 1-methyl-4-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]pyrrole-2-carboxylate Formula: C12H19N3O4S MolecularWeight: 301.36196

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCN(CC1)S(=O)(=O)C2=CN(C(=C2)C(=O)[O-])C

Isomeric SMILES

C[NH+]1CCCN(CC1)S(=O)(=O)C2=CN(C(=C2)C(=O)[O-])C

InChI

InChI=1S/C12H19N3O4S/c1-13-4-3-5-15(7-6-13)20(18,19)10-8-11(12(16)17)14(2)9-10/h8-9H,3-7H2,1-2H3,(H,16,17)