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

C22H22F12N6O8S4 — CID 139037027

IUPACbis(bis(trifluoromethylsulfonyl)azanide);bis(2-(2-ethylpyridin-1-ium-1-yl)acetonitrile)
SMILESCCc1cccc[n+]1CC#N.CCc1cccc[n+]1CC#N.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C9H11N2.2C2F6NO4S2/c2*1-2-9-5-3-4-7-11(9)8-6-10;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*3-5,7H,2,8H2,1H3;;/q2*+1;2*-1
InChIKeyJOWXJHDSKNVVLG-UHFFFAOYSA-N
MW854.70 g/mol
LogP4.24
Rot. Bonds8

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

bis(bis(trifluoromethylsulfonyl)azanide);bis(2-(2-ethylpyridin-1-ium-1-yl)acetonitrile) (PubChem CID 139037027) has the molecular formula C22H22F12N6O8S4 and a molecular weight of 854.70 g/mol. Its IUPAC name is bis(bis(trifluoromethylsulfonyl)azanide);bis(2-(2-ethylpyridin-1-ium-1-yl)acetonitrile).

Molecular Properties

Compound Namebis(bis(trifluoromethylsulfonyl)azanide);bis(2-(2-ethylpyridin-1-ium-1-yl)acetonitrile)
PubChem CID139037027
Molecular FormulaC22H22F12N6O8S4
Molecular Weight854.70 g/mol
Exact Mass854.02
IUPAC Namebis(bis(trifluoromethylsulfonyl)azanide);bis(2-(2-ethylpyridin-1-ium-1-yl)acetonitrile)
SMILESCCc1cccc[n+]1CC#N.CCc1cccc[n+]1CC#N.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C9H11N2.2C2F6NO4S2/c2*1-2-9-5-3-4-7-11(9)8-6-10;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*3-5,7H,2,8H2,1H3;;/q2*+1;2*-1
InChIKeyJOWXJHDSKNVVLG-UHFFFAOYSA-N
XLogP4.24
TPSA220.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500854.70
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-Hexylpyridinium bis(trifluoromethanesulfonyl)imide
CID 11212948
1-Ethylpyridinium bis(trifluoromethylsulfonyl)imde
CID 11440619
1-Butylpyridinium Bis(trifluoromethanesulfonyl)imide
CID 12184310
1-(3-Cyanopropyl)pyridin-1-ium bis(trifluoromethanesulfonyl)azanide
CID 16036830
2-Ethenyl-1-methylpyridin-1-ium trifluoromethanesulfonate
CID 16218414
1-Ethyl-2-methylpyridinium bis(trifluoromethylsulfonyl)imide
CID 121235098
1-Butyl-2-methylpyridinium trifluoromethanesulfonate
CID 60196390
1-Butyl-2-methylpyridinium bis(trifluoromethylsulfonyl)imide
CID 121235095
(NE)-N-[[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine;methanesulfonate
CID 136066081
Phenyl-di(pyridin-1-ium-1-yl)-lambda3-iodane;bis(trifluoromethanesulfonate)
CID 10941368
Bis(4-dimethylaminopyridin-1-ium-1-yl)phenyliodane bis(trifluoromethanesulfonate)
CID 15783561
N,N'-difluoro-2,2'-bipyridinium bis(trifluoromethane-sulfonate)
CID 10814995

Frequently Asked Questions

What is the IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);bis(2-(2-ethylpyridin-1-ium-1-yl)acetonitrile)?
The IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);bis(2-(2-ethylpyridin-1-ium-1-yl)acetonitrile) (CID 139037027) is bis(bis(trifluoromethylsulfonyl)azanide);bis(2-(2-ethylpyridin-1-ium-1-yl)acetonitrile).
What is the SMILES notation for bis(bis(trifluoromethylsulfonyl)azanide);bis(2-(2-ethylpyridin-1-ium-1-yl)acetonitrile)?
The canonical SMILES for bis(bis(trifluoromethylsulfonyl)azanide);bis(2-(2-ethylpyridin-1-ium-1-yl)acetonitrile) is CCc1cccc[n+]1CC#N.CCc1cccc[n+]1CC#N.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(bis(trifluoromethylsulfonyl)azanide);bis(2-(2-ethylpyridin-1-ium-1-yl)acetonitrile)?
The InChIKey is JOWXJHDSKNVVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11N2.2C2F6NO4S2/c2*1-2-9-5-3-4-7-11(9)8-6-10;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*3-5,7H,2,8H2,1H3;;/q2*+1;2*-1.
What are the key properties of bis(bis(trifluoromethylsulfonyl)azanide);bis(2-(2-ethylpyridin-1-ium-1-yl)acetonitrile)?
bis(bis(trifluoromethylsulfonyl)azanide);bis(2-(2-ethylpyridin-1-ium-1-yl)acetonitrile) has a molecular weight of 854.70 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(trifluoromethylsulfonyl)azanide);bis(2-(2-ethylpyridin-1-ium-1-yl)acetonitrile) is sourced from PubChem (CID 139037027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).