4-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-5-(2-methylphenyl)-2-pyridin-4-yl-pyrimidine

Systemtic Name: 4-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-5-(2-methylphenyl)-2-pyridin-4-yl-pyrimidine Openeye Name: 4-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-5-(o-tolyl)-2-(4-pyridyl)pyrimidine CAS Name: 4-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-piperidin-1-iumyl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine IUPAC Name: 4-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine Traditional Name: 5-(o-tolyl)-4-[(3S)-1-piperonylpiperidin-1-ium-3-yl]-2-(4-pyridyl)pyrimidine Formula: C29H29N4O2+ MolecularWeight: 465.56616

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=CN=C(N=C2C3CCC[NH+](C3)CC4=CC5=C(C=C4)OCO5)C6=CC=NC=C6

Isomeric SMILES

CC1=CC=CC=C1C2=CN=C(N=C2[C@H]3CCC[NH+](C3)CC4=CC5=C(C=C4)OCO5)C6=CC=NC=C6

InChI

InChI=1S/C29H28N4O2/c1-20-5-2-3-7-24(20)25-16-31-29(22-10-12-30-13-11-22)32-28(25)23-6-4-14-33(18-23)17-21-8-9-26-27(15-21)35-19-34-26/h2-3,5,7-13,15-16,23H,4,6,14,17-19H2,1H3/p+1/t23-/m0/s1