[3-[(2S)-3-(4-methoxycarbonylpiperidin-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl-methyl-(pyrimidin-4-ylmethyl)azanium

Systemtic Name: [3-[(2S)-3-(4-methoxycarbonylpiperidin-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl-methyl-(pyrimidin-4-ylmethyl)azanium Openeye Name: [3-[(2S)-2-hydroxy-3-(4-methoxycarbonylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl-methyl-(pyrimidin-4-ylmethyl)ammonium CAS Name: [3-[(2S)-2-hydroxy-3-(4-methoxycarbonyl-1-piperidin-1-iumyl)propoxy]phenyl]methyl-methyl-(4-pyrimidinylmethyl)ammonium IUPAC Name: [3-[(2S)-2-hydroxy-3-(4-methoxycarbonylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl-methyl-(pyrimidin-4-ylmethyl)azanium Traditional Name: [3-[(2S)-3-(4-carbomethoxypiperidin-1-ium-1-yl)-2-hydroxy-propoxy]benzyl]-methyl-(4-pyrimidylmethyl)ammonium Formula: C23H34N4O4+2 MolecularWeight: 430.54046

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](CC1=CC(=CC=C1)OCC(C[NH+]2CCC(CC2)C(=O)OC)O)CC3=NC=NC=C3

Isomeric SMILES

C[NH+](CC1=CC(=CC=C1)OC[C@H](C[NH+]2CCC(CC2)C(=O)OC)O)CC3=NC=NC=C3

InChI

InChI=1S/C23H32N4O4/c1-26(14-20-6-9-24-17-25-20)13-18-4-3-5-22(12-18)31-16-21(28)15-27-10-7-19(8-11-27)23(29)30-2/h3-6,9,12,17,19,21,28H,7-8,10-11,13-16H2,1-2H3/p+2/t21-/m0/s1