(1R)-3-[[2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]oxymethyl]cyclohexa-2,4-diene-1-carboxamide

Systemtic Name: (1R)-3-[[2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]oxymethyl]cyclohexa-2,4-diene-1-carboxamide Openeye Name: (1R)-3-[[2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]oxymethyl]cyclohexa-2,4-diene-1-carboxamide CAS Name: (1R)-3-[[2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]oxymethyl]-1-cyclohexa-2,4-dienecarboxamide IUPAC Name: (1R)-3-[[2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]oxymethyl]cyclohexa-2,4-diene-1-carboxamide Traditional Name: (1R)-3-[[2-(3-phenylpropylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]oxymethyl]cyclohexa-2,4-diene-1-carboxamide Formula: C26H31N2O4S+ MolecularWeight: 467.60034

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+](CC2=CC=CC=C21)(OCC3=CC(CC=C3)C(=O)N)S(=O)(=O)CCCC4=CC=CC=C4

Isomeric SMILES

C1C[N+](CC2=CC=CC=C21)(OCC3=C[C@@H](CC=C3)C(=O)N)S(=O)(=O)CCCC4=CC=CC=C4

InChI

InChI=1S/C26H30N2O4S/c27-26(29)24-14-6-10-22(18-24)20-32-28(16-15-23-12-4-5-13-25(23)19-28)33(30,31)17-7-11-21-8-2-1-3-9-21/h1-6,8-10,12-13,18,24H,7,11,14-17,19-20H2,(H-,27,29)/p+1/t24-,28?/m1/s1