N-[[(3S)-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]methyl]quinoline-8-sulfonamide

Systemtic Name: N-[[(3S)-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]methyl]quinoline-8-sulfonamide Openeye Name: N-[[(3S)-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]methyl]quinoline-8-sulfonamide CAS Name: N-[[(3S)-1-[(1-ethyl-4-pyrazolyl)methyl]-3-piperidin-1-iumyl]methyl]-8-quinolinesulfonamide IUPAC Name: N-[[(3S)-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]methyl]quinoline-8-sulfonamide Traditional Name: N-[[(3S)-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]methyl]quinoline-8-sulfonamide Formula: C21H28N5O2S+ MolecularWeight: 414.54432

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C=N1)C[NH+]2CCCC(C2)CNS(=O)(=O)C3=CC=CC4=C3N=CC=C4

Isomeric SMILES

CCN1C=C(C=N1)C[NH+]2CCC[C@@H](C2)CNS(=O)(=O)C3=CC=CC4=C3N=CC=C4

InChI

InChI=1S/C21H27N5O2S/c1-2-26-16-18(12-23-26)15-25-11-5-6-17(14-25)13-24-29(27,28)20-9-3-7-19-8-4-10-22-21(19)20/h3-4,7-10,12,16-17,24H,2,5-6,11,13-15H2,1H3/p+1/t17-/m1/s1