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

Systemtic Name: methyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: methyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-6-(1-azepan-1-iumylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid methyl ester IUPAC Name: methyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-keto-3,4-dihydro-1H-pyrimidine-5-carboxylic acid methyl ester Formula: C21H30N3O3+ MolecularWeight: 372.4812

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)C2C(=C(NC(=O)N2)C[NH+]3CCCCCC3)C(=O)OC

Isomeric SMILES

CC1=CC(=C(C=C1)C)[C@H]2C(=C(NC(=O)N2)C[NH+]3CCCCCC3)C(=O)OC

InChI

InChI=1S/C21H29N3O3/c1-14-8-9-15(2)16(12-14)19-18(20(25)27-3)17(22-21(26)23-19)13-24-10-6-4-5-7-11-24/h8-9,12,19H,4-7,10-11,13H2,1-3H3,(H2,22,23,26)/p+1/t19-/m0/s1