1-[4-(2-bromanyl-4-methyl-phenoxy)-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium

Systemtic Name: 1-[4-(2-bromanyl-4-methyl-phenoxy)-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium Openeye Name: 1-[4-(2-bromo-4-methyl-phenoxy)-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium CAS Name: 1-[4-(2-bromo-4-methylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazin-4-ium IUPAC Name: 1-[4-(2-bromo-4-methylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazin-4-ium Traditional Name: 1-[4-(2-bromo-4-methyl-phenoxy)-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium Formula: C18H21BrN3O5S+ MolecularWeight: 471.34544

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C)[N+](=O)[O-])Br

Isomeric SMILES

CC1=CC(=C(C=C1)OC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C)[N+](=O)[O-])Br

InChI

InChI=1S/C18H20BrN3O5S/c1-13-3-5-17(15(19)11-13)27-18-6-4-14(12-16(18)22(23)24)28(25,26)21-9-7-20(2)8-10-21/h3-6,11-12H,7-10H2,1-2H3/p+1