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

Systemtic Name: 6-methyl-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]thiochromen-4-one Openeye Name: 3-(4-benzylpiperazin-4-ium-1-yl)-6-methyl-thiochromen-4-one CAS Name: 6-methyl-3-[4-(phenylmethyl)-1-piperazin-4-iumyl]-1-benzothiopyran-4-one IUPAC Name: 3-(4-benzylpiperazin-4-ium-1-yl)-6-methylthiochromen-4-one Traditional Name: 3-(4-benzylpiperazin-4-ium-1-yl)-6-methyl-thiochromen-4-one Formula: C21H23N2OS+ MolecularWeight: 351.48512

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)SC=C(C2=O)N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC2=C(C=C1)SC=C(C2=O)N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C21H22N2OS/c1-16-7-8-20-18(13-16)21(24)19(15-25-20)23-11-9-22(10-12-23)14-17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3/p+1