ethyl 2,6-dimethyl-5-[[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonylamino]pyridine-3-carboxylate

Systemtic Name: ethyl 2,6-dimethyl-5-[[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonylamino]pyridine-3-carboxylate Openeye Name: ethyl 5-[(4-benzylpiperazin-4-ium-1-carbonyl)amino]-2,6-dimethyl-pyridine-3-carboxylate CAS Name: 2,6-dimethyl-5-[[oxo-[4-(phenylmethyl)-1-piperazin-4-iumyl]methyl]amino]-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[(4-benzylpiperazin-4-ium-1-carbonyl)amino]-2,6-dimethylpyridine-3-carboxylate Traditional Name: 5-[(4-benzylpiperazin-4-ium-1-carbonyl)amino]-2,6-dimethyl-nicotinic acid ethyl ester Formula: C22H29N4O3+ MolecularWeight: 397.49066

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=C(N=C1C)C)NC(=O)N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=CC(=C(N=C1C)C)NC(=O)N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H28N4O3/c1-4-29-21(27)19-14-20(17(3)23-16(19)2)24-22(28)26-12-10-25(11-13-26)15-18-8-6-5-7-9-18/h5-9,14H,4,10-13,15H2,1-3H3,(H,24,28)/p+1