5-(4-methylphenyl)-4-[(3S)-1-(oxan-4-yl)piperidin-1-ium-3-yl]pyrimidine

Systemtic Name: 5-(4-methylphenyl)-4-[(3S)-1-(oxan-4-yl)piperidin-1-ium-3-yl]pyrimidine Openeye Name: 5-(p-tolyl)-4-[(3S)-1-tetrahydropyran-4-ylpiperidin-1-ium-3-yl]pyrimidine CAS Name: 5-(4-methylphenyl)-4-[(3S)-1-(4-oxanyl)-3-piperidin-1-iumyl]pyrimidine IUPAC Name: 5-(4-methylphenyl)-4-[(3S)-1-(oxan-4-yl)piperidin-1-ium-3-yl]pyrimidine Traditional Name: 5-(p-tolyl)-4-[(3S)-1-tetrahydropyran-4-ylpiperidin-1-ium-3-yl]pyrimidine Formula: C21H28N3O+ MolecularWeight: 338.46652

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=CN=CN=C2C3CCC[NH+](C3)C4CCOCC4

Isomeric SMILES

CC1=CC=C(C=C1)C2=CN=CN=C2[C@H]3CCC[NH+](C3)C4CCOCC4

InChI

InChI=1S/C21H27N3O/c1-16-4-6-17(7-5-16)20-13-22-15-23-21(20)18-3-2-10-24(14-18)19-8-11-25-12-9-19/h4-7,13,15,18-19H,2-3,8-12,14H2,1H3/p+1/t18-/m0/s1