4-[3-(4-methylpiperazin-4-ium-1-yl)propylamino]-3-nitro-thiochromen-2-one

Systemtic Name: 4-[3-(4-methylpiperazin-4-ium-1-yl)propylamino]-3-nitro-thiochromen-2-one Openeye Name: 4-[3-(4-methylpiperazin-4-ium-1-yl)propylamino]-3-nitro-thiochromen-2-one CAS Name: 4-[3-(4-methyl-1-piperazin-4-iumyl)propylamino]-3-nitro-1-benzothiopyran-2-one IUPAC Name: 4-[3-(4-methylpiperazin-4-ium-1-yl)propylamino]-3-nitrothiochromen-2-one Traditional Name: 4-[3-(4-methylpiperazin-4-ium-1-yl)propylamino]-3-nitro-thiochromen-2-one Formula: C17H23N4O3S+ MolecularWeight: 363.45452

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)CCCNC2=C(C(=O)SC3=CC=CC=C32)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)CCCNC2=C(C(=O)SC3=CC=CC=C32)[N+](=O)[O-]

InChI

InChI=1S/C17H22N4O3S/c1-19-9-11-20(12-10-19)8-4-7-18-15-13-5-2-3-6-14(13)25-17(22)16(15)21(23)24/h2-3,5-6,18H,4,7-12H2,1H3/p+1