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

C12H14F12N6O8S4 — CID 142725587

IUPACbis(bis(trifluoromethylsulfonyl)azanide);bis(3-methyl-1H-imidazol-3-ium)
SMILESC[n+]1cc[nH]c1.C[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/2C4H6N2.2C2F6NO4S2/c2*1-6-3-2-5-4-6;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*2-4H,1H3;;/q;;2*-1/p+2
InChIKeyOMQSKHVKKIPMJH-UHFFFAOYSA-P
MW726.52 g/mol
LogP1.80
Rot. Bonds4

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

bis(bis(trifluoromethylsulfonyl)azanide);bis(3-methyl-1H-imidazol-3-ium) (PubChem CID 142725587) has the molecular formula C12H14F12N6O8S4 and a molecular weight of 726.52 g/mol. Its IUPAC name is bis(bis(trifluoromethylsulfonyl)azanide);bis(3-methyl-1H-imidazol-3-ium).

Molecular Properties

Compound Namebis(bis(trifluoromethylsulfonyl)azanide);bis(3-methyl-1H-imidazol-3-ium)
PubChem CID142725587
Molecular FormulaC12H14F12N6O8S4
Molecular Weight726.52 g/mol
Exact Mass725.96
IUPAC Namebis(bis(trifluoromethylsulfonyl)azanide);bis(3-methyl-1H-imidazol-3-ium)
SMILESC[n+]1cc[nH]c1.C[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/2C4H6N2.2C2F6NO4S2/c2*1-6-3-2-5-4-6;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*2-4H,1H3;;/q;;2*-1/p+2
InChIKeyOMQSKHVKKIPMJH-UHFFFAOYSA-P
XLogP1.80
TPSA204.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.52
LogP ≤ 51.80
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-methyl-1H-imidazol-3-ium)?
The IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);bis(3-methyl-1H-imidazol-3-ium) (CID 142725587) is bis(bis(trifluoromethylsulfonyl)azanide);bis(3-methyl-1H-imidazol-3-ium).
What is the SMILES notation for bis(bis(trifluoromethylsulfonyl)azanide);bis(3-methyl-1H-imidazol-3-ium)?
The canonical SMILES for bis(bis(trifluoromethylsulfonyl)azanide);bis(3-methyl-1H-imidazol-3-ium) is C[n+]1cc[nH]c1.C[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-methyl-1H-imidazol-3-ium)?
The InChIKey is OMQSKHVKKIPMJH-UHFFFAOYSA-P. The full InChI is InChI=1S/2C4H6N2.2C2F6NO4S2/c2*1-6-3-2-5-4-6;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*2-4H,1H3;;/q;;2*-1/p+2.
What are the key properties of bis(bis(trifluoromethylsulfonyl)azanide);bis(3-methyl-1H-imidazol-3-ium)?
bis(bis(trifluoromethylsulfonyl)azanide);bis(3-methyl-1H-imidazol-3-ium) has a molecular weight of 726.52 g/mol, XLogP of 1.80, 4 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-methyl-1H-imidazol-3-ium) is sourced from PubChem (CID 142725587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).