(4-dodecylsulfanyl-3-nitro-phenyl)-(4-methylpiperazin-4-ium-1-yl)methanone

Systemtic Name: (4-dodecylsulfanyl-3-nitro-phenyl)-(4-methylpiperazin-4-ium-1-yl)methanone Openeye Name: (4-dodecylsulfanyl-3-nitro-phenyl)-(4-methylpiperazin-4-ium-1-yl)methanone CAS Name: [4-(dodecylthio)-3-nitrophenyl]-(4-methyl-1-piperazin-4-iumyl)methanone IUPAC Name: (4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone Traditional Name: [4-(laurylthio)-3-nitro-phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone Formula: C24H40N3O3S+ MolecularWeight: 450.6577

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCSC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)C)[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCSC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)C)[N+](=O)[O-]

InChI

InChI=1S/C24H39N3O3S/c1-3-4-5-6-7-8-9-10-11-12-19-31-23-14-13-21(20-22(23)27(29)30)24(28)26-17-15-25(2)16-18-26/h13-14,20H,3-12,15-19H2,1-2H3/p+1