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

Systemtic Name: methyl 5-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate Openeye Name: methyl 5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate CAS Name: 5-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-oxomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester IUPAC Name: methyl 5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate Traditional Name: 2,4-dimethyl-5-(4-p-anisyl-1,4-diazepan-4-ium-1-carbonyl)-1H-pyrrole-3-carboxylic acid methyl ester Formula: C22H30N3O4+ MolecularWeight: 400.4913

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(NC(=C1C(=O)OC)C)C(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)OC

Isomeric SMILES

CC1=C(NC(=C1C(=O)OC)C)C(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)OC

InChI

InChI=1S/C22H29N3O4/c1-15-19(22(27)29-4)16(2)23-20(15)21(26)25-11-5-10-24(12-13-25)14-17-6-8-18(28-3)9-7-17/h6-9,23H,5,10-14H2,1-4H3/p+1