2-cyanoethyl-(2-methylpropyl)-[(2R)-3-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenoxy)-2-oxidanyl-propyl]azanium

Systemtic Name: 2-cyanoethyl-(2-methylpropyl)-[(2R)-3-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenoxy)-2-oxidanyl-propyl]azanium Openeye Name: 2-cyanoethyl-[(2R)-2-hydroxy-3-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenoxy)propyl]-isobutyl-ammonium CAS Name: 2-cyanoethyl-[(2R)-2-hydroxy-3-[2-nitro-4-(1-pyrrolidinylsulfonyl)phenoxy]propyl]-(2-methylpropyl)ammonium IUPAC Name: 2-cyanoethyl-[(2R)-2-hydroxy-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-(2-methylpropyl)azanium Traditional Name: 2-cyanoethyl-[(2R)-2-hydroxy-3-(2-nitro-4-pyrrolidinosulfonyl-phenoxy)propyl]-isobutyl-ammonium Formula: C20H31N4O6S+ MolecularWeight: 455.54834

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C[NH+](CCC#N)CC(COC1=C(C=C(C=C1)S(=O)(=O)N2CCCC2)[N+](=O)[O-])O

Isomeric SMILES

CC(C)C[NH+](CCC#N)C[C@H](COC1=C(C=C(C=C1)S(=O)(=O)N2CCCC2)[N+](=O)[O-])O

InChI

InChI=1S/C20H30N4O6S/c1-16(2)13-22(9-5-8-21)14-17(25)15-30-20-7-6-18(12-19(20)24(26)27)31(28,29)23-10-3-4-11-23/h6-7,12,16-17,25H,3-5,9-11,13-15H2,1-2H3/p+1/t17-/m1/s1