(3S)-2-ethylsulfonyl-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Systemtic Name: (3S)-2-ethylsulfonyl-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide Openeye Name: (3S)-2-ethylsulfonyl-N-[(6-morpholinopyridin-1-ium-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide CAS Name: (3S)-2-ethylsulfonyl-N-[[6-(4-morpholinyl)-3-pyridin-1-iumyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide IUPAC Name: (3S)-2-ethylsulfonyl-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide Traditional Name: (3S)-2-esyl-N-[(6-morpholinopyridin-1-ium-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide Formula: C22H29N4O4S+ MolecularWeight: 445.55506

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)N1CC2=CC=CC=C2CC1C(=O)NCC3=C[NH+]=C(C=C3)N4CCOCC4

Isomeric SMILES

CCS(=O)(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)NCC3=C[NH+]=C(C=C3)N4CCOCC4

InChI

InChI=1S/C22H28N4O4S/c1-2-31(28,29)26-16-19-6-4-3-5-18(19)13-20(26)22(27)24-15-17-7-8-21(23-14-17)25-9-11-30-12-10-25/h3-8,14,20H,2,9-13,15-16H2,1H3,(H,24,27)/p+1/t20-/m0/s1