3-[4-(phenylmethyl)piperazin-4-ium-1-yl]thiochromen-4-one

Systemtic Name: 3-[4-(phenylmethyl)piperazin-4-ium-1-yl]thiochromen-4-one Openeye Name: 3-(4-benzylpiperazin-4-ium-1-yl)thiochromen-4-one CAS Name: 3-[4-(phenylmethyl)-1-piperazin-4-iumyl]-1-benzothiopyran-4-one IUPAC Name: 3-(4-benzylpiperazin-4-ium-1-yl)thiochromen-4-one Traditional Name: 3-(4-benzylpiperazin-4-ium-1-yl)thiochromen-4-one Formula: C20H21N2OS+ MolecularWeight: 337.45854

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=CSC4=CC=CC=C4C3=O

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=CSC4=CC=CC=C4C3=O

InChI

InChI=1S/C20H20N2OS/c23-20-17-8-4-5-9-19(17)24-15-18(20)22-12-10-21(11-13-22)14-16-6-2-1-3-7-16/h1-9,15H,10-14H2/p+1