dibutyl-[3-cyano-2-[(4-nitrophenyl)sulfanyl-pyridin-3-yl-methyl]butyl]phosphanium bromide

Systemtic Name: dibutyl-[3-cyano-2-[(4-nitrophenyl)sulfanyl-pyridin-3-yl-methyl]butyl]phosphanium bromide Openeye Name: dibutyl-[3-cyano-2-[(4-nitrophenyl)sulfanyl-(3-pyridyl)methyl]butyl]phosphonium bromide CAS Name: dibutyl-[3-cyano-2-[[(4-nitrophenyl)thio]-(3-pyridinyl)methyl]butyl]phosphonium bromide IUPAC Name: dibutyl-[3-cyano-2-[(4-nitrophenyl)sulfanyl-pyridin-3-ylmethyl]butyl]phosphanium bromide Traditional Name: dibutyl-[3-cyano-2-[[(4-nitrophenyl)thio]-(3-pyridyl)methyl]butyl]phosphonium bromide Formula: C25H35BrN3O2PS MolecularWeight: 552.507061

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[PH+](CCCC)CC(C(C)C#N)C(C1=CN=CC=C1)SC2=CC=C(C=C2)[N+](=O)[O-].[Br-]

Isomeric SMILES

CCCC[PH+](CCCC)CC(C(C)C#N)C(C1=CN=CC=C1)SC2=CC=C(C=C2)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C25H34N3O2PS.BrH/c1-4-6-15-31(16-7-5-2)19-24(20(3)17-26)25(21-9-8-14-27-18-21)32-23-12-10-22(11-13-23)28(29)30;/h8-14,18,20,24-25H,4-7,15-16,19H2,1-3H3;1H