1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(4-oxidanylidene-1-phenyl-3-prop-2-enyl-piperazine-1,4-diium-1-yl)pentan-1-ol

Systemtic Name: 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(4-oxidanylidene-1-phenyl-3-prop-2-enyl-piperazine-1,4-diium-1-yl)pentan-1-ol Openeye Name: 2-(3-allyl-4-oxo-1-phenyl-piperazine-1,4-diium-1-yl)-1-thiochroman-6-yl-pentan-1-ol CAS Name: 1-(3,4-dihydro-2H-1-benzothiopyran-6-yl)-2-(4-oxo-1-phenyl-3-prop-2-enyl-1-piperazine-1,4-diiumyl)-1-pentanol IUPAC Name: 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(4-oxo-1-phenyl-3-prop-2-enylpiperazine-1,4-diium-1-yl)pentan-1-ol Traditional Name: 2-(3-allyl-4-keto-1-phenyl-piperazine-1,4-diium-1-yl)-1-thiochroman-6-yl-pentan-1-ol Formula: C27H36N2O2S+2 MolecularWeight: 452.65194

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(C1=CC2=C(C=C1)SCCC2)O)[N+]3(CC[N+](=O)C(C3)CC=C)C4=CC=CC=C4

Isomeric SMILES

CCCC(C(C1=CC2=C(C=C1)SCCC2)O)[N+]3(CC[N+](=O)C(C3)CC=C)C4=CC=CC=C4

InChI

InChI=1S/C27H36N2O2S/c1-3-9-23-20-29(17-16-28(23)31,24-12-6-5-7-13-24)25(10-4-2)27(30)22-14-15-26-21(19-22)11-8-18-32-26/h3,5-7,12-15,19,23,25,27,30H,1,4,8-11,16-18,20H2,2H3/q+2