bis(1-dimethylphosphinothioyl-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)

C20H32F6N4O6P2S4 — CID 139141680

IUPACbis(1-dimethylphosphinothioyl-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)
SMILESCN(C)c1cc[n+](P(C)(C)=S)cc1.CN(C)c1cc[n+](P(C)(C)=S)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C9H16N2PS.2CHF3O3S/c2*1-10(2)9-5-7-11(8-6-9)12(3,4)13;2*2-1(3,4)8(5,6)7/h2*5-8H,1-4H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyDWVWROMRLJOPAJ-UHFFFAOYSA-L
MW728.70 g/mol
LogP3.19
Rot. Bonds4

About bis(1-dimethylphosphinothioyl-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)

bis(1-dimethylphosphinothioyl-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate) (PubChem CID 139141680) has the molecular formula C20H32F6N4O6P2S4 and a molecular weight of 728.70 g/mol. Its IUPAC name is bis(1-dimethylphosphinothioyl-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(1-dimethylphosphinothioyl-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)
PubChem CID139141680
Molecular FormulaC20H32F6N4O6P2S4
Molecular Weight728.70 g/mol
Exact Mass728.06
IUPAC Namebis(1-dimethylphosphinothioyl-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)
SMILESCN(C)c1cc[n+](P(C)(C)=S)cc1.CN(C)c1cc[n+](P(C)(C)=S)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C9H16N2PS.2CHF3O3S/c2*1-10(2)9-5-7-11(8-6-9)12(3,4)13;2*2-1(3,4)8(5,6)7/h2*5-8H,1-4H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyDWVWROMRLJOPAJ-UHFFFAOYSA-L
XLogP3.19
TPSA128.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.70
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Bis(4-dimethylaminopyridin-1-ium-1-yl)phenyliodane bis(trifluoromethanesulfonate)
CID 15783561
4-(Dimethylamino)-1-((trifluoromethyl)sulfonyl)pyridin-1-ium trifluoromethanesulfonate
CID 118877769
N,N'-dimethyl-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)
CID 53314874
Tris-[4-(dimethylamino)pyridinium]-phosphine tris(trifluoromethanesulfonate)
CID 86583131
4,4'-[(2-Aminophenyl)azanediyl]bis(1-methylpyridin-1-ium)-triflate
CID 129770482
1-Butyl-4-(dimethylamino)pyridinium bis(trifluoromethane)sulfonimide
CID 129842409
bis(N,N-dimethylpyridin-4-amine);triphenyl-bis(trifluoromethylsulfonyloxy)bismuth
CID 138974231
Bis(bis(trifluoromethylsulfonyl)azanide);bis(2-(2-ethylpyridin-1-ium-1-yl)acetonitrile)
CID 139037027
bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)
CID 139046317
[nhexpy]NTF2
CID 139113918
bis(acetonitrile);tetrakis(N,N-dimethylpyridin-4-amine);gold(3+);tris(trifluoromethanesulfonate)
CID 139123491
bis(1-[tert-butyl-[tert-butyl-[tert-butyl(methyl)phosphanyl]phosphanyl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)
CID 139123672

Frequently Asked Questions

What is the IUPAC name of bis(1-dimethylphosphinothioyl-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(1-dimethylphosphinothioyl-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate) (CID 139141680) is bis(1-dimethylphosphinothioyl-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(1-dimethylphosphinothioyl-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(1-dimethylphosphinothioyl-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate) is CN(C)c1cc[n+](P(C)(C)=S)cc1.CN(C)c1cc[n+](P(C)(C)=S)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(1-dimethylphosphinothioyl-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)?
The InChIKey is DWVWROMRLJOPAJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H16N2PS.2CHF3O3S/c2*1-10(2)9-5-7-11(8-6-9)12(3,4)13;2*2-1(3,4)8(5,6)7/h2*5-8H,1-4H3;2*(H,5,6,7)/q2*+1;;/p-2.
What are the key properties of bis(1-dimethylphosphinothioyl-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)?
bis(1-dimethylphosphinothioyl-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate) has a molecular weight of 728.70 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-dimethylphosphinothioyl-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139141680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).