3-[1-ethyl-2-[4-(methylsulfonylmethyl)phenyl]piperazin-1-ium-1-yl]isoquinoline

Systemtic Name: 3-[1-ethyl-2-[4-(methylsulfonylmethyl)phenyl]piperazin-1-ium-1-yl]isoquinoline Openeye Name: 3-[1-ethyl-2-[4-(methylsulfonylmethyl)phenyl]piperazin-1-ium-1-yl]isoquinoline CAS Name: 3-[1-ethyl-2-[4-(methylsulfonylmethyl)phenyl]-1-piperazin-1-iumyl]isoquinoline IUPAC Name: 3-[1-ethyl-2-[4-(methylsulfonylmethyl)phenyl]piperazin-1-ium-1-yl]isoquinoline Traditional Name: 3-[1-ethyl-2-[4-(mesylmethyl)phenyl]piperazin-1-ium-1-yl]isoquinoline Formula: C23H28N3O2S+ MolecularWeight: 410.55232

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1(CCNCC1C2=CC=C(C=C2)CS(=O)(=O)C)C3=CC4=CC=CC=C4C=N3

Isomeric SMILES

CC[N+]1(CCNCC1C2=CC=C(C=C2)CS(=O)(=O)C)C3=CC4=CC=CC=C4C=N3

InChI

InChI=1S/C23H28N3O2S/c1-3-26(23-14-20-6-4-5-7-21(20)15-25-23)13-12-24-16-22(26)19-10-8-18(9-11-19)17-29(2,27)28/h4-11,14-15,22,24H,3,12-13,16-17H2,1-2H3/q+1