ethyl 2,4-dimethyl-5-[[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]carbonyl]-1H-pyrrole-3-carboxylate

Systemtic Name: ethyl 2,4-dimethyl-5-[[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]carbonyl]-1H-pyrrole-3-carboxylate Openeye Name: ethyl 5-(4-benzyl-1,4-diazepan-4-ium-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate CAS Name: 2,4-dimethyl-5-[oxo-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]methyl]-1H-pyrrole-3-carboxylic acid ethyl ester IUPAC Name: ethyl 5-(4-benzyl-1,4-diazepan-4-ium-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate Traditional Name: 5-(4-benzyl-1,4-diazepan-4-ium-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester Formula: C22H30N3O3+ MolecularWeight: 384.4919

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C1C)C(=O)N2CCC[NH+](CC2)CC3=CC=CC=C3)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=C1C)C(=O)N2CCC[NH+](CC2)CC3=CC=CC=C3)C

InChI

InChI=1S/C22H29N3O3/c1-4-28-22(27)19-16(2)20(23-17(19)3)21(26)25-12-8-11-24(13-14-25)15-18-9-6-5-7-10-18/h5-7,9-10,23H,4,8,11-15H2,1-3H3/p+1