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

Systemtic Name: 4-[(3S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-ium-3-yl]-5-(2-methylphenyl)-2-pyridin-4-yl-pyrimidine Openeye Name: 4-[(3S)-1-(2,3-dihydrobenzofuran-5-ylmethyl)piperidin-1-ium-3-yl]-5-(o-tolyl)-2-(4-pyridyl)pyrimidine CAS Name: 4-[(3S)-1-(2,3-dihydrobenzofuran-5-ylmethyl)-3-piperidin-1-iumyl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine IUPAC Name: 4-[(3S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-ium-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine Traditional Name: 4-[(3S)-1-(coumaran-5-ylmethyl)piperidin-1-ium-3-yl]-5-(o-tolyl)-2-(4-pyridyl)pyrimidine Formula: C30H31N4O+ MolecularWeight: 463.59334

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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)OCC5)C6=CC=NC=C6

Isomeric SMILES

CC1=CC=CC=C1C2=CN=C(N=C2[C@H]3CCC[NH+](C3)CC4=CC5=C(C=C4)OCC5)C6=CC=NC=C6

InChI

InChI=1S/C30H30N4O/c1-21-5-2-3-7-26(21)27-18-32-30(23-10-13-31-14-11-23)33-29(27)25-6-4-15-34(20-25)19-22-8-9-28-24(17-22)12-16-35-28/h2-3,5,7-11,13-14,17-18,25H,4,6,12,15-16,19-20H2,1H3/p+1/t25-/m0/s1