4-[[(3S)-3-[5-(2-methylphenyl)-2-pyridin-4-yl-pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]phenol

Systemtic Name: 4-[[(3S)-3-[5-(2-methylphenyl)-2-pyridin-4-yl-pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]phenol Openeye Name: 4-[[(3S)-3-[5-(o-tolyl)-2-(4-pyridyl)pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]phenol CAS Name: 4-[[(3S)-3-[5-(2-methylphenyl)-2-pyridin-4-yl-4-pyrimidinyl]-1-piperidin-1-iumyl]methyl]phenol IUPAC Name: 4-[[(3S)-3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]phenol Traditional Name: 4-[[(3S)-3-[5-(o-tolyl)-2-(4-pyridyl)pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]phenol Formula: C28H29N4O+ MolecularWeight: 437.55606

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=CN=C(N=C2C3CCC[NH+](C3)CC4=CC=C(C=C4)O)C5=CC=NC=C5

Isomeric SMILES

CC1=CC=CC=C1C2=CN=C(N=C2[C@H]3CCC[NH+](C3)CC4=CC=C(C=C4)O)C5=CC=NC=C5

InChI

InChI=1S/C28H28N4O/c1-20-5-2-3-7-25(20)26-17-30-28(22-12-14-29-15-13-22)31-27(26)23-6-4-16-32(19-23)18-21-8-10-24(33)11-9-21/h2-3,5,7-15,17,23,33H,4,6,16,18-19H2,1H3/p+1/t23-/m0/s1