methyl 4-[(2S)-1,3-bis[(4-methoxyphenyl)methyl]-1,3-diazinan-1-ium-2-yl]benzoate

Systemtic Name: methyl 4-[(2S)-1,3-bis[(4-methoxyphenyl)methyl]-1,3-diazinan-1-ium-2-yl]benzoate Openeye Name: methyl 4-[(2S)-1,3-bis[(4-methoxyphenyl)methyl]hexahydropyrimidin-1-ium-2-yl]benzoate CAS Name: 4-[(2S)-1,3-bis[(4-methoxyphenyl)methyl]-1,3-diazinan-1-ium-2-yl]benzoic acid methyl ester IUPAC Name: methyl 4-[(2S)-1,3-bis[(4-methoxyphenyl)methyl]-1,3-diazinan-1-ium-2-yl]benzoate Traditional Name: 4-[(2S)-1,3-bis(p-anisyl)hexahydropyrimidin-1-ium-2-yl]benzoic acid methyl ester Formula: C28H33N2O4+ MolecularWeight: 461.57262

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C[NH+]2CCCN(C2C3=CC=C(C=C3)C(=O)OC)CC4=CC=C(C=C4)OC

Isomeric SMILES

COC1=CC=C(C=C1)C[NH+]2CCCN([C@@H]2C3=CC=C(C=C3)C(=O)OC)CC4=CC=C(C=C4)OC

InChI

InChI=1S/C28H32N2O4/c1-32-25-13-5-21(6-14-25)19-29-17-4-18-30(20-22-7-15-26(33-2)16-8-22)27(29)23-9-11-24(12-10-23)28(31)34-3/h5-16,27H,4,17-20H2,1-3H3/p+1