4-[1-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]thiomorpholine

Systemtic Name: 4-[1-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]thiomorpholine Openeye Name: 4-[1-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]thiomorpholine CAS Name: 4-[1-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-4-piperidin-1-iumyl]thiomorpholine IUPAC Name: 4-[1-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]thiomorpholine Traditional Name: 4-[1-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]thiomorpholine Formula: C21H31N4S+ MolecularWeight: 371.56264

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C2=C(C=NN2)C[NH+]3CCC(CC3)N4CCSCC4)C

Isomeric SMILES

CC1=C(C=C(C=C1)C2=C(C=NN2)C[NH+]3CCC(CC3)N4CCSCC4)C

InChI

InChI=1S/C21H30N4S/c1-16-3-4-18(13-17(16)2)21-19(14-22-23-21)15-24-7-5-20(6-8-24)25-9-11-26-12-10-25/h3-4,13-14,20H,5-12,15H2,1-2H3,(H,22,23)/p+1