methyl 4-[1,3-bis(phenylmethyl)-1,3-diazinane-1,3-diium-2-yl]benzoate

Systemtic Name: methyl 4-[1,3-bis(phenylmethyl)-1,3-diazinane-1,3-diium-2-yl]benzoate Openeye Name: methyl 4-(1,3-dibenzylhexahydropyrimidine-1,3-diium-2-yl)benzoate CAS Name: 4-[1,3-bis(phenylmethyl)-1,3-diazinane-1,3-diium-2-yl]benzoic acid methyl ester IUPAC Name: methyl 4-(1,3-dibenzyl-1,3-diazinane-1,3-diium-2-yl)benzoate Traditional Name: 4-(1,3-dibenzylhexahydropyrimidine-1,3-diium-2-yl)benzoic acid methyl ester Formula: C26H30N2O2+2 MolecularWeight: 402.5286

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C2[NH+](CCC[NH+]2CC3=CC=CC=C3)CC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C2[NH+](CCC[NH+]2CC3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C26H28N2O2/c1-30-26(29)24-15-13-23(14-16-24)25-27(19-21-9-4-2-5-10-21)17-8-18-28(25)20-22-11-6-3-7-12-22/h2-7,9-16,25H,8,17-20H2,1H3/p+2