[1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl]-[(3S)-2-oxidanylideneazepan-3-yl]azanium

Systemtic Name: [1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl]-[(3S)-2-oxidanylideneazepan-3-yl]azanium Openeye Name: [1-[3-(2-methylpyrimidin-4-yl)phenyl]-4-piperidyl]-[(3S)-2-oxoazepan-3-yl]ammonium CAS Name: [1-[3-(2-methyl-4-pyrimidinyl)phenyl]-4-piperidinyl]-[(3S)-2-oxo-3-azepanyl]ammonium IUPAC Name: [1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl]-[(3S)-2-oxoazepan-3-yl]azanium Traditional Name: [(3S)-2-ketoazepan-3-yl]-[1-[3-(2-methylpyrimidin-4-yl)phenyl]-4-piperidyl]ammonium Formula: C22H30N5O+ MolecularWeight: 380.5065

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=CC(=N1)C2=CC(=CC=C2)N3CCC(CC3)[NH2+]C4CCCCNC4=O

Isomeric SMILES

CC1=NC=CC(=N1)C2=CC(=CC=C2)N3CCC(CC3)[NH2+][C@H]4CCCCNC4=O

InChI

InChI=1S/C22H29N5O/c1-16-23-12-8-20(25-16)17-5-4-6-19(15-17)27-13-9-18(10-14-27)26-21-7-2-3-11-24-22(21)28/h4-6,8,12,15,18,21,26H,2-3,7,9-11,13-14H2,1H3,(H,24,28)/p+1/t21-/m0/s1