methyl (4S)-4-(2,4-dimethylphenyl)-2-oxidanylidene-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: methyl (4S)-4-(2,4-dimethylphenyl)-2-oxidanylidene-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: methyl (4S)-4-(2,4-dimethylphenyl)-2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-4-(2,4-dimethylphenyl)-2-oxo-6-(1-piperidin-1-iumylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid methyl ester IUPAC Name: methyl (4S)-4-(2,4-dimethylphenyl)-2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-4-(2,4-dimethylphenyl)-2-keto-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid methyl ester Formula: C20H28N3O3+ MolecularWeight: 358.45462

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C2C(=C(NC(=O)N2)C[NH+]3CCCCC3)C(=O)OC)C

Isomeric SMILES

CC1=CC(=C(C=C1)[C@H]2C(=C(NC(=O)N2)C[NH+]3CCCCC3)C(=O)OC)C

InChI

InChI=1S/C20H27N3O3/c1-13-7-8-15(14(2)11-13)18-17(19(24)26-3)16(21-20(25)22-18)12-23-9-5-4-6-10-23/h7-8,11,18H,4-6,9-10,12H2,1-3H3,(H2,21,22,25)/p+1/t18-/m0/s1