[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone

Systemtic Name: [4-(3-methylbutylsulfanyl)-3-nitro-phenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone Openeye Name: (4-isopentylsulfanyl-3-nitro-phenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone CAS Name: [4-(3-methylbutylthio)-3-nitrophenyl]-[4-(4-pyridin-1-iumyl)-1-piperazinyl]methanone IUPAC Name: [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone Traditional Name: [4-(isoamylthio)-3-nitro-phenyl]-(4-pyridin-1-ium-4-ylpiperazino)methanone Formula: C21H27N4O3S+ MolecularWeight: 415.52908

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C3=CC=[NH+]C=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCSC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C3=CC=[NH+]C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O3S/c1-16(2)7-14-29-20-4-3-17(15-19(20)25(27)28)21(26)24-12-10-23(11-13-24)18-5-8-22-9-6-18/h3-6,8-9,15-16H,7,10-14H2,1-2H3/p+1