bis(bis(trifluoromethylsulfonyl)azanide);bis(3-ethyl-1H-imidazol-3-ium)

C14H18F12N6O8S4 — CID 142725591

IUPACbis(bis(trifluoromethylsulfonyl)azanide);bis(3-ethyl-1H-imidazol-3-ium)
SMILESCC[n+]1cc[nH]c1.CC[n+]1cc[nH]c1.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/2C5H8N2.2C2F6NO4S2/c2*1-2-7-4-3-6-5-7;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*3-5H,2H2,1H3;;/q;;2*-1/p+2
InChIKeyHKJPUCOAKMNGFY-UHFFFAOYSA-P
MW754.58 g/mol
LogP2.76
Rot. Bonds6

About bis(bis(trifluoromethylsulfonyl)azanide);bis(3-ethyl-1H-imidazol-3-ium)

bis(bis(trifluoromethylsulfonyl)azanide);bis(3-ethyl-1H-imidazol-3-ium) (PubChem CID 142725591) has the molecular formula C14H18F12N6O8S4 and a molecular weight of 754.58 g/mol. Its IUPAC name is bis(bis(trifluoromethylsulfonyl)azanide);bis(3-ethyl-1H-imidazol-3-ium).

Molecular Properties

Compound Namebis(bis(trifluoromethylsulfonyl)azanide);bis(3-ethyl-1H-imidazol-3-ium)
PubChem CID142725591
Molecular FormulaC14H18F12N6O8S4
Molecular Weight754.58 g/mol
Exact Mass753.99
IUPAC Namebis(bis(trifluoromethylsulfonyl)azanide);bis(3-ethyl-1H-imidazol-3-ium)
SMILESCC[n+]1cc[nH]c1.CC[n+]1cc[nH]c1.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/2C5H8N2.2C2F6NO4S2/c2*1-2-7-4-3-6-5-7;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*3-5H,2H2,1H3;;/q;;2*-1/p+2
InChIKeyHKJPUCOAKMNGFY-UHFFFAOYSA-P
XLogP2.76
TPSA204.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.58
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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(bis(trifluoromethylsulfonyl)azanide);bis(3-ethyl-1H-imidazol-3-ium)?
The IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);bis(3-ethyl-1H-imidazol-3-ium) (CID 142725591) is bis(bis(trifluoromethylsulfonyl)azanide);bis(3-ethyl-1H-imidazol-3-ium).
What is the SMILES notation for bis(bis(trifluoromethylsulfonyl)azanide);bis(3-ethyl-1H-imidazol-3-ium)?
The canonical SMILES for bis(bis(trifluoromethylsulfonyl)azanide);bis(3-ethyl-1H-imidazol-3-ium) is CC[n+]1cc[nH]c1.CC[n+]1cc[nH]c1.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(3-ethyl-1H-imidazol-3-ium)?
The InChIKey is HKJPUCOAKMNGFY-UHFFFAOYSA-P. The full InChI is InChI=1S/2C5H8N2.2C2F6NO4S2/c2*1-2-7-4-3-6-5-7;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*3-5H,2H2,1H3;;/q;;2*-1/p+2.
What are the key properties of bis(bis(trifluoromethylsulfonyl)azanide);bis(3-ethyl-1H-imidazol-3-ium)?
bis(bis(trifluoromethylsulfonyl)azanide);bis(3-ethyl-1H-imidazol-3-ium) has a molecular weight of 754.58 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(trifluoromethylsulfonyl)azanide);bis(3-ethyl-1H-imidazol-3-ium) is sourced from PubChem (CID 142725591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).