4-(3-ethynylphenyl)sulfonyl-1-(piperidin-4-ylmethyl)-1-pyridin-4-yl-piperazin-1-ium-2-one hydrochloride

Systemtic Name: 4-(3-ethynylphenyl)sulfonyl-1-(piperidin-4-ylmethyl)-1-pyridin-4-yl-piperazin-1-ium-2-one hydrochloride Openeye Name: 4-(3-ethynylphenyl)sulfonyl-1-(4-piperidylmethyl)-1-(4-pyridyl)piperazin-1-ium-2-one hydrochloride CAS Name: 4-(3-ethynylphenyl)sulfonyl-1-(4-piperidinylmethyl)-1-pyridin-4-yl-2-piperazin-1-iumone hydrochloride IUPAC Name: 4-(3-ethynylphenyl)sulfonyl-1-(piperidin-4-ylmethyl)-1-pyridin-4-ylpiperazin-1-ium-2-one hydrochloride Traditional Name: 4-(3-ethynylphenyl)sulfonyl-1-(4-piperidylmethyl)-1-(4-pyridyl)piperazin-1-ium-2-one hydrochloride Formula: C23H28ClN4O3S+ MolecularWeight: 476.01142

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Descriptors Computed from Structure

Canonical SMILES:

C#CC1=CC(=CC=C1)S(=O)(=O)N2CC[N+](C(=O)C2)(CC3CCNCC3)C4=CC=NC=C4.Cl

Isomeric SMILES

C#CC1=CC(=CC=C1)S(=O)(=O)N2CC[N+](C(=O)C2)(CC3CCNCC3)C4=CC=NC=C4.Cl

InChI

InChI=1S/C23H27N4O3S.ClH/c1-2-19-4-3-5-22(16-19)31(29,30)26-14-15-27(23(28)17-26,21-8-12-25-13-9-21)18-20-6-10-24-11-7-20;/h1,3-5,8-9,12-13,16,20,24H,6-7,10-11,14-15,17-18H2;1H/q+1;