bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium)

C24H32F12N4O8S4 — CID 158229304

IUPACbis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium)
SMILESCCCC[n+]1ccccc1C.CCCC[n+]1ccccc1C.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/2C10H16N.2C2F6NO4S2/c2*1-3-4-8-11-9-6-5-7-10(11)2;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*5-7,9H,3-4,8H2,1-2H3;;/q2*+1;2*-1
InChIKeyGEEJHFYOPMTHOE-UHFFFAOYSA-N
MW860.78 g/mol
LogP6.28
Rot. Bonds10

About bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium)

bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium) (PubChem CID 158229304) has the molecular formula C24H32F12N4O8S4 and a molecular weight of 860.78 g/mol. Its IUPAC name is bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium).

Molecular Properties

Compound Namebis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium)
PubChem CID158229304
Molecular FormulaC24H32F12N4O8S4
Molecular Weight860.78 g/mol
Exact Mass860.09
IUPAC Namebis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium)
SMILESCCCC[n+]1ccccc1C.CCCC[n+]1ccccc1C.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/2C10H16N.2C2F6NO4S2/c2*1-3-4-8-11-9-6-5-7-10(11)2;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*5-7,9H,3-4,8H2,1-2H3;;/q2*+1;2*-1
InChIKeyGEEJHFYOPMTHOE-UHFFFAOYSA-N
XLogP6.28
TPSA172.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.78
LogP ≤ 56.28
H-Bond Donors ≤ 50
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(1-butyl-2-methylpyridin-1-ium)?
The IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium) (CID 158229304) is bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium).
What is the SMILES notation for bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium)?
The canonical SMILES for bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium) is CCCC[n+]1ccccc1C.CCCC[n+]1ccccc1C.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(1-butyl-2-methylpyridin-1-ium)?
The InChIKey is GEEJHFYOPMTHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16N.2C2F6NO4S2/c2*1-3-4-8-11-9-6-5-7-10(11)2;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*5-7,9H,3-4,8H2,1-2H3;;/q2*+1;2*-1.
What are the key properties of bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium)?
bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium) has a molecular weight of 860.78 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium) is sourced from PubChem (CID 158229304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).