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

Systemtic Name: 2-[(3S)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-yl]-3,4-dihydro-1H-isoquinoline Openeye Name: 2-[(3S)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-yl]-3,4-dihydro-1H-isoquinoline CAS Name: 2-[(3S)-1-[[1-(2-pyrimidinyl)-2-pyrrolyl]methyl]-3-piperidin-1-iumyl]-3,4-dihydro-1H-isoquinoline IUPAC Name: 2-[(3S)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-yl]-3,4-dihydro-1H-isoquinoline Traditional Name: 2-[(3S)-1-[[1-(2-pyrimidyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-yl]-3,4-dihydro-1H-isoquinoline Formula: C23H28N5+ MolecularWeight: 374.50192

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CC2=CC=CN2C3=NC=CC=N3)N4CCC5=CC=CC=C5C4

Isomeric SMILES

C1C[C@@H](C[NH+](C1)CC2=CC=CN2C3=NC=CC=N3)N4CCC5=CC=CC=C5C4

InChI

InChI=1S/C23H27N5/c1-2-7-20-16-27(15-10-19(20)6-1)21-8-3-13-26(17-21)18-22-9-4-14-28(22)23-24-11-5-12-25-23/h1-2,4-7,9,11-12,14,21H,3,8,10,13,15-18H2/p+1/t21-/m0/s1