2-[(3S)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-1-ium-3-yl]-3,4-dihydro-1H-isoquinoline

Systemtic Name: 2-[(3S)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-1-ium-3-yl]-3,4-dihydro-1H-isoquinoline Openeye Name: 2-[(3S)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-1-ium-3-yl]-3,4-dihydro-1H-isoquinoline CAS Name: 2-[(3S)-1-[[4-(2-pyrimidinyloxy)phenyl]methyl]-3-piperidin-1-iumyl]-3,4-dihydro-1H-isoquinoline IUPAC Name: 2-[(3S)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-1-ium-3-yl]-3,4-dihydro-1H-isoquinoline Traditional Name: 2-[(3S)-1-[4-(2-pyrimidyloxy)benzyl]piperidin-1-ium-3-yl]-3,4-dihydro-1H-isoquinoline Formula: C25H29N4O+ MolecularWeight: 401.52396

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CC2=CC=C(C=C2)OC3=NC=CC=N3)N4CCC5=CC=CC=C5C4

Isomeric SMILES

C1C[C@@H](C[NH+](C1)CC2=CC=C(C=C2)OC3=NC=CC=N3)N4CCC5=CC=CC=C5C4

InChI

InChI=1S/C25H28N4O/c1-2-6-22-18-29(16-12-21(22)5-1)23-7-3-15-28(19-23)17-20-8-10-24(11-9-20)30-25-26-13-4-14-27-25/h1-2,4-6,8-11,13-14,23H,3,7,12,15-19H2/p+1/t23-/m0/s1