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

Systemtic Name: [(3S)-1-[(2-azanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]-(4-tert-butylphenyl)methanone Openeye Name: [(3S)-1-[(2-aminopyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]-(4-tert-butylphenyl)methanone CAS Name: [(3S)-1-[(2-amino-5-pyrimidinyl)methyl]-3-piperidin-1-iumyl]-(4-tert-butylphenyl)methanone IUPAC Name: [(3S)-1-[(2-aminopyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]-(4-tert-butylphenyl)methanone Traditional Name: [(3S)-1-[(2-aminopyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]-(4-tert-butylphenyl)methanone Formula: C21H29N4O+ MolecularWeight: 353.48116

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N4O/c1-21(2,3)18-8-6-16(7-9-18)19(26)17-5-4-10-25(14-17)13-15-11-23-20(22)24-12-15/h6-9,11-12,17H,4-5,10,13-14H2,1-3H3,(H2,22,23,24)/p+1/t17-/m0/s1