bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butanenitrile

C10H12F6N4O4S2 — CID 11690517

IUPACbis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butanenitrile
SMILESC[n+]1ccn(CCCC#N)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H12N3.C2F6NO4S2/c1-10-6-7-11(8-10)5-3-2-4-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-8H,2-3,5H2,1H3;/q+1;-1
InChIKeyNNNHNBMBLGKXSW-UHFFFAOYSA-N
MW430.35 g/mol
LogP1.68
Rot. Bonds5

About bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butanenitrile

bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butanenitrile (PubChem CID 11690517) has the molecular formula C10H12F6N4O4S2 and a molecular weight of 430.35 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butanenitrile.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butanenitrile
PubChem CID11690517
Molecular FormulaC10H12F6N4O4S2
Molecular Weight430.35 g/mol
Exact Mass430.02
IUPAC Namebis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butanenitrile
SMILESC[n+]1ccn(CCCC#N)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H12N3.C2F6NO4S2/c1-10-6-7-11(8-10)5-3-2-4-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-8H,2-3,5H2,1H3;/q+1;-1
InChIKeyNNNHNBMBLGKXSW-UHFFFAOYSA-N
XLogP1.68
TPSA114.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Decyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 12040509
1-Methyl-3-n-octylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12184591
1-Methyl-3-n-octylimidazolium Trifluoromethanesulfonate
CID 16212746
1-Ethyl-3-methylimidazolium trifluoromethanesulfonate
CID 2758874
1-Butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11212667
1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11258643
1-Ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 11731903
1-Heptyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 12184590
1-Decyl-3-methylimidazolium triflate
CID 22239085
1-Methyl-3-octadecylimidazolium bis(trifluoromethylsulfonyl)imide
CID 46191760

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butanenitrile?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butanenitrile (CID 11690517) is bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butanenitrile.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butanenitrile?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butanenitrile is C[n+]1ccn(CCCC#N)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butanenitrile?
The InChIKey is NNNHNBMBLGKXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N3.C2F6NO4S2/c1-10-6-7-11(8-10)5-3-2-4-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-8H,2-3,5H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butanenitrile?
bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butanenitrile has a molecular weight of 430.35 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;4-(3-methylimidazol-3-ium-1-yl)butanenitrile is sourced from PubChem (CID 11690517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).