bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)butanenitrile

C10H12F6N4O4S2 — CID 175730032

IUPACbis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)butanenitrile
SMILESCCC(C#N)c1[nH]cc[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H11N3.C2F6NO4S2/c1-3-7(6-9)8-10-4-5-11(8)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-5,7H,3H2,1-2H3;/q;-1/p+1
InChIKeyASQZBUFOJBBKRU-UHFFFAOYSA-O
MW430.35 g/mol
LogP1.92
Rot. Bonds4

About bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)butanenitrile

bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)butanenitrile (PubChem CID 175730032) has the molecular formula C10H12F6N4O4S2 and a molecular weight of 430.35 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)butanenitrile.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)butanenitrile
PubChem CID175730032
Molecular FormulaC10H12F6N4O4S2
Molecular Weight430.35 g/mol
Exact Mass430.02
IUPAC Namebis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)butanenitrile
SMILESCCC(C#N)c1[nH]cc[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H11N3.C2F6NO4S2/c1-3-7(6-9)8-10-4-5-11(8)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-5,7H,3H2,1-2H3;/q;-1/p+1
InChIKeyASQZBUFOJBBKRU-UHFFFAOYSA-O
XLogP1.92
TPSA125.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)butanenitrile?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)butanenitrile (CID 175730032) is bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)butanenitrile.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)butanenitrile?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)butanenitrile is CCC(C#N)c1[nH]cc[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)butanenitrile?
The InChIKey is ASQZBUFOJBBKRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11N3.C2F6NO4S2/c1-3-7(6-9)8-10-4-5-11(8)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-5,7H,3H2,1-2H3;/q;-1/p+1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)butanenitrile?
bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)butanenitrile has a molecular weight of 430.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;2-(3-methyl-1H-imidazol-3-ium-2-yl)butanenitrile is sourced from PubChem (CID 175730032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).