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

Systemtic Name: (4-tert-butylphenyl)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]methanone Openeye Name: (4-tert-butylphenyl)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]methanone CAS Name: (4-tert-butylphenyl)-[(3S)-1-[(1-methyl-4-pyrazolyl)methyl]-3-piperidin-1-iumyl]methanone IUPAC Name: (4-tert-butylphenyl)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]methanone Traditional Name: (4-tert-butylphenyl)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]methanone Formula: C21H30N3O+ MolecularWeight: 340.4824

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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(N=C3)C

Isomeric SMILES

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

InChI

InChI=1S/C21H29N3O/c1-21(2,3)19-9-7-17(8-10-19)20(25)18-6-5-11-24(15-18)14-16-12-22-23(4)13-16/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3/p+1/t18-/m0/s1