[(3S)-1-[(2-azanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]-(4-chloranyl-2-methyl-phenyl)methanone

Systemtic Name: [(3S)-1-[(2-azanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]-(4-chloranyl-2-methyl-phenyl)methanone Openeye Name: [(3S)-1-[(2-aminopyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]-(4-chloro-2-methyl-phenyl)methanone CAS Name: [(3S)-1-[(2-amino-5-pyrimidinyl)methyl]-3-piperidin-1-iumyl]-(4-chloro-2-methylphenyl)methanone IUPAC Name: [(3S)-1-[(2-aminopyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]-(4-chloro-2-methylphenyl)methanone Traditional Name: [(3S)-1-[(2-aminopyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]-(4-chloro-2-methyl-phenyl)methanone Formula: C18H22ClN4O+ MolecularWeight: 345.84648

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Cl)C(=O)C2CCC[NH+](C2)CC3=CN=C(N=C3)N

Isomeric SMILES

CC1=C(C=CC(=C1)Cl)C(=O)[C@H]2CCC[NH+](C2)CC3=CN=C(N=C3)N

InChI

InChI=1S/C18H21ClN4O/c1-12-7-15(19)4-5-16(12)17(24)14-3-2-6-23(11-14)10-13-8-21-18(20)22-9-13/h4-5,7-9,14H,2-3,6,10-11H2,1H3,(H2,20,21,22)/p+1/t14-/m0/s1