[1-methyl-2-(pyrimidin-2-ylamino)piperidin-1-ium-1-yl] 3-benzamidopropanoate

Systemtic Name: [1-methyl-2-(pyrimidin-2-ylamino)piperidin-1-ium-1-yl] 3-benzamidopropanoate Openeye Name: [1-methyl-2-(pyrimidin-2-ylamino)piperidin-1-ium-1-yl] 3-benzamidopropanoate CAS Name: 3-benzamidopropanoic acid [1-methyl-2-(2-pyrimidinylamino)-1-piperidin-1-iumyl] ester IUPAC Name: [1-methyl-2-(pyrimidin-2-ylamino)piperidin-1-ium-1-yl] 3-benzamidopropanoate Traditional Name: 3-benzamidopropionic acid [1-methyl-2-(2-pyrimidylamino)piperidin-1-ium-1-yl] ester Formula: C20H26N5O3+ MolecularWeight: 384.45214

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCCCC1NC2=NC=CC=N2)OC(=O)CCNC(=O)C3=CC=CC=C3

Isomeric SMILES

C[N+]1(CCCCC1NC2=NC=CC=N2)OC(=O)CCNC(=O)C3=CC=CC=C3

InChI

InChI=1S/C20H25N5O3/c1-25(15-6-5-10-17(25)24-20-22-12-7-13-23-20)28-18(26)11-14-21-19(27)16-8-3-2-4-9-16/h2-4,7-9,12-13,17H,5-6,10-11,14-15H2,1H3,(H-,21,22,23,24,27)/p+1