bis(bis(trifluoromethylsulfonyl)azanide);bis(1-hexylpyridin-1-ium)

C26H36F12N4O8S4 — CID 139113918

IUPACbis(bis(trifluoromethylsulfonyl)azanide);bis(1-hexylpyridin-1-ium)
SMILESCCCCCC[n+]1ccccc1.CCCCCC[n+]1ccccc1.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/2C11H18N.2C2F6NO4S2/c2*1-2-3-4-6-9-12-10-7-5-8-11-12;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*5,7-8,10-11H,2-4,6,9H2,1H3;;/q2*+1;2*-1
InChIKeyRGCATQAYQSWCFJ-UHFFFAOYSA-N
MW888.84 g/mol
LogP7.23
Rot. Bonds14

About bis(bis(trifluoromethylsulfonyl)azanide);bis(1-hexylpyridin-1-ium)

bis(bis(trifluoromethylsulfonyl)azanide);bis(1-hexylpyridin-1-ium) (PubChem CID 139113918) has the molecular formula C26H36F12N4O8S4 and a molecular weight of 888.84 g/mol. Its IUPAC name is bis(bis(trifluoromethylsulfonyl)azanide);bis(1-hexylpyridin-1-ium).

Molecular Properties

Compound Namebis(bis(trifluoromethylsulfonyl)azanide);bis(1-hexylpyridin-1-ium)
PubChem CID139113918
Molecular FormulaC26H36F12N4O8S4
Molecular Weight888.84 g/mol
Exact Mass888.12
IUPAC Namebis(bis(trifluoromethylsulfonyl)azanide);bis(1-hexylpyridin-1-ium)
SMILESCCCCCC[n+]1ccccc1.CCCCCC[n+]1ccccc1.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/2C11H18N.2C2F6NO4S2/c2*1-2-3-4-6-9-12-10-7-5-8-11-12;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*5,7-8,10-11H,2-4,6,9H2,1H3;;/q2*+1;2*-1
InChIKeyRGCATQAYQSWCFJ-UHFFFAOYSA-N
XLogP7.23
TPSA172.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.84
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);bis(1-hexylpyridin-1-ium)?
The IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);bis(1-hexylpyridin-1-ium) (CID 139113918) is bis(bis(trifluoromethylsulfonyl)azanide);bis(1-hexylpyridin-1-ium).
What is the SMILES notation for bis(bis(trifluoromethylsulfonyl)azanide);bis(1-hexylpyridin-1-ium)?
The canonical SMILES for bis(bis(trifluoromethylsulfonyl)azanide);bis(1-hexylpyridin-1-ium) is CCCCCC[n+]1ccccc1.CCCCCC[n+]1ccccc1.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-hexylpyridin-1-ium)?
The InChIKey is RGCATQAYQSWCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H18N.2C2F6NO4S2/c2*1-2-3-4-6-9-12-10-7-5-8-11-12;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*5,7-8,10-11H,2-4,6,9H2,1H3;;/q2*+1;2*-1.
What are the key properties of bis(bis(trifluoromethylsulfonyl)azanide);bis(1-hexylpyridin-1-ium)?
bis(bis(trifluoromethylsulfonyl)azanide);bis(1-hexylpyridin-1-ium) has a molecular weight of 888.84 g/mol, XLogP of 7.23, 14 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-hexylpyridin-1-ium) is sourced from PubChem (CID 139113918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).