methyl 5-[(2S)-2-(azepan-1-ium-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

Systemtic Name: methyl 5-[(2S)-2-(azepan-1-ium-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate Openeye Name: methyl 5-[(2S)-2-(azepan-1-ium-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate CAS Name: 5-[(2S)-2-(1-azepan-1-iumyl)-1-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester IUPAC Name: methyl 5-[(2S)-2-(azepan-1-ium-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate Traditional Name: 5-[(2S)-2-(azepan-1-ium-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester Formula: C17H27N2O3+ MolecularWeight: 307.40788

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(NC(=C1C(=O)OC)C)C(=O)C(C)[NH+]2CCCCCC2

Isomeric SMILES

CC1=C(NC(=C1C(=O)OC)C)C(=O)[C@H](C)[NH+]2CCCCCC2

InChI

InChI=1S/C17H26N2O3/c1-11-14(17(21)22-4)12(2)18-15(11)16(20)13(3)19-9-7-5-6-8-10-19/h13,18H,5-10H2,1-4H3/p+1/t13-/m0/s1