6-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-dimethyl-pyrimidine-2,4-dione

Systemtic Name: 6-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-dimethyl-pyrimidine-2,4-dione Openeye Name: 6-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-dimethyl-pyrimidine-2,4-dione CAS Name: 6-[[(2S)-2-(4-methoxyphenyl)-1-azepan-1-iumyl]methyl]-1,3-dimethylpyrimidine-2,4-dione IUPAC Name: 6-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione Traditional Name: 6-[[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-dimethyl-pyrimidine-2,4-quinone Formula: C20H28N3O3+ MolecularWeight: 358.45462

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=CC(=O)N(C1=O)C)C[NH+]2CCCCCC2C3=CC=C(C=C3)OC

Isomeric SMILES

CN1C(=CC(=O)N(C1=O)C)C[NH+]2CCCCC[C@H]2C3=CC=C(C=C3)OC

InChI

InChI=1S/C20H27N3O3/c1-21-16(13-19(24)22(2)20(21)25)14-23-12-6-4-5-7-18(23)15-8-10-17(26-3)11-9-15/h8-11,13,18H,4-7,12,14H2,1-3H3/p+1/t18-/m0/s1