N-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanamide

Systemtic Name: N-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanamide Openeye Name: N-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide CAS Name: N-[5-(1-azepanylsulfonyl)-2-methoxyphenyl]-2-[(3S,5S)-3,5-dimethyl-1-piperidin-1-iumyl]acetamide IUPAC Name: N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide Traditional Name: N-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide Formula: C22H36N3O4S+ MolecularWeight: 438.60394

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C[NH+](C1)CC(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3)OC)C

Isomeric SMILES

C[C@H]1C[C@@H](C[NH+](C1)CC(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3)OC)C

InChI

InChI=1S/C22H35N3O4S/c1-17-12-18(2)15-24(14-17)16-22(26)23-20-13-19(8-9-21(20)29-3)30(27,28)25-10-6-4-5-7-11-25/h8-9,13,17-18H,4-7,10-12,14-16H2,1-3H3,(H,23,26)/p+1/t17-,18-/m0/s1