ethyl (4S)-4-ethyl-2-oxidanylidene-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: ethyl (4S)-4-ethyl-2-oxidanylidene-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-4-ethyl-2-oxo-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-4-ethyl-2-oxo-6-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-4-ethyl-2-oxo-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-4-ethyl-2-keto-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C19H29N5O3+2 MolecularWeight: 375.46526

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(=C(NC(=O)N1)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)C(=O)OCC

Isomeric SMILES

CC[C@H]1C(=C(NC(=O)N1)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)C(=O)OCC

InChI

InChI=1S/C19H27N5O3/c1-3-14-17(18(25)27-4-2)15(22-19(26)21-14)13-23-9-11-24(12-10-23)16-7-5-6-8-20-16/h5-8,14H,3-4,9-13H2,1-2H3,(H2,21,22,26)/p+2/t14-/m0/s1