7-methoxy-3-phenyl-4-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-1,3-dihydroisothiochromen-4-ol chloride

Systemtic Name: 7-methoxy-3-phenyl-4-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-1,3-dihydroisothiochromen-4-ol chloride Openeye Name: 7-methoxy-3-phenyl-4-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]isothiochroman-4-ol chloride CAS Name: 7-methoxy-3-phenyl-4-[4-[2-(1-pyrrolidin-1-iumyl)ethoxy]phenyl]-1,3-dihydro-2-benzothiopyran-4-ol chloride IUPAC Name: 7-methoxy-3-phenyl-4-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-1,3-dihydroisothiochromen-4-ol chloride Traditional Name: 7-methoxy-3-phenyl-4-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]isothiochroman-4-ol chloride Formula: C28H32ClNO3S MolecularWeight: 498.07658

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)C(C(SC2)C3=CC=CC=C3)(C4=CC=C(C=C4)OCC[NH+]5CCCC5)O.[Cl-]

Isomeric SMILES

COC1=CC2=C(C=C1)C(C(SC2)C3=CC=CC=C3)(C4=CC=C(C=C4)OCC[NH+]5CCCC5)O.[Cl-]

InChI

InChI=1S/C28H31NO3S.ClH/c1-31-25-13-14-26-22(19-25)20-33-27(21-7-3-2-4-8-21)28(26,30)23-9-11-24(12-10-23)32-18-17-29-15-5-6-16-29;/h2-4,7-14,19,27,30H,5-6,15-18,20H2,1H3;1H