bis(trifluoromethylsulfonyl)azanide;2-(2-methylpyridin-1-ium-1-yl)acetonitrile

C10H9F6N3O4S2 — CID 139037024

IUPACbis(trifluoromethylsulfonyl)azanide;2-(2-methylpyridin-1-ium-1-yl)acetonitrile
SMILESCc1cccc[n+]1CC#N.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9N2.C2F6NO4S2/c1-8-4-2-3-6-10(8)7-5-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-4,6H,7H2,1H3;/q+1;-1
InChIKeyYYAWFJDZOLFELP-UHFFFAOYSA-N
MW413.32 g/mol
LogP1.87
Rot. Bonds3

About bis(trifluoromethylsulfonyl)azanide;2-(2-methylpyridin-1-ium-1-yl)acetonitrile

bis(trifluoromethylsulfonyl)azanide;2-(2-methylpyridin-1-ium-1-yl)acetonitrile (PubChem CID 139037024) has the molecular formula C10H9F6N3O4S2 and a molecular weight of 413.32 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;2-(2-methylpyridin-1-ium-1-yl)acetonitrile.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;2-(2-methylpyridin-1-ium-1-yl)acetonitrile
PubChem CID139037024
Molecular FormulaC10H9F6N3O4S2
Molecular Weight413.32 g/mol
Exact Mass412.99
IUPAC Namebis(trifluoromethylsulfonyl)azanide;2-(2-methylpyridin-1-ium-1-yl)acetonitrile
SMILESCc1cccc[n+]1CC#N.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9N2.C2F6NO4S2/c1-8-4-2-3-6-10(8)7-5-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-4,6H,7H2,1H3;/q+1;-1
InChIKeyYYAWFJDZOLFELP-UHFFFAOYSA-N
XLogP1.87
TPSA110.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis(trifluoromethylsulfonyl)azanide;1-ethyl-2-methylpyridin-1-ium
CID 121235098
bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium)
CID 158229304
bis(bis(trifluoromethylsulfonyl)azanide);2-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-dimethylimidazol-1-ium
CID 11297190
bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium
CID 139203165
bis(trifluoromethylsulfonyl)azanide;1,2,3-trimethylimidazol-1-ium
CID 141479881
3,3-dimethyl-1-(2-methylpyridin-1-ium-1-yl)butan-2-one
CID 87271110
methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium
CID 175583407
bis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 126959045
tetrasilver;tetrakis(bis(trifluoromethylsulfonyl)azanide);phthalazine
CID 139197012
bis(bis(trifluoromethylsulfonyl)azanide);1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
CID 11331894
bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)butanenitrile
CID 175730032
bis(trifluoromethylsulfonyl)azanide;uranium
CID 162552088

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-(2-methylpyridin-1-ium-1-yl)acetonitrile?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-(2-methylpyridin-1-ium-1-yl)acetonitrile (CID 139037024) is bis(trifluoromethylsulfonyl)azanide;2-(2-methylpyridin-1-ium-1-yl)acetonitrile.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;2-(2-methylpyridin-1-ium-1-yl)acetonitrile?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;2-(2-methylpyridin-1-ium-1-yl)acetonitrile is Cc1cccc[n+]1CC#N.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;2-(2-methylpyridin-1-ium-1-yl)acetonitrile?
The InChIKey is YYAWFJDZOLFELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N2.C2F6NO4S2/c1-8-4-2-3-6-10(8)7-5-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-4,6H,7H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;2-(2-methylpyridin-1-ium-1-yl)acetonitrile?
bis(trifluoromethylsulfonyl)azanide;2-(2-methylpyridin-1-ium-1-yl)acetonitrile has a molecular weight of 413.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;2-(2-methylpyridin-1-ium-1-yl)acetonitrile is sourced from PubChem (CID 139037024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).