bis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium

C13H16F6N2O4S2 — CID 142678504

IUPACbis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium
SMILESC=Cc1cc[n+](CCCC)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16N.C2F6NO4S2/c1-3-5-8-12-9-6-11(4-2)7-10-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4,6-7,9-10H,2-3,5,8H2,1H3;/q+1;-1
InChIKeyQTDBRTOFNQJLBX-UHFFFAOYSA-N
MW442.40 g/mol
LogP3.48
Rot. Bonds6

About bis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium

bis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium (PubChem CID 142678504) has the molecular formula C13H16F6N2O4S2 and a molecular weight of 442.40 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium
PubChem CID142678504
Molecular FormulaC13H16F6N2O4S2
Molecular Weight442.40 g/mol
Exact Mass442.05
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium
SMILESC=Cc1cc[n+](CCCC)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16N.C2F6NO4S2/c1-3-5-8-12-9-6-11(4-2)7-10-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4,6-7,9-10H,2-3,5,8H2,1H3;/q+1;-1
InChIKeyQTDBRTOFNQJLBX-UHFFFAOYSA-N
XLogP3.48
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 162511778
bis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium
CID 156755275
bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium)
CID 158229304
4-ethenyl-1-[3-(4-ethenylpyridin-1-ium-1-yl)propyl]pyridin-1-ium
CID 3991760
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium
CID 141236058
bis(trifluoromethylsulfonyl)azanide;1-decyl-4-ethenyl-3-methyltriazol-1-ium
CID 140870297
bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium
CID 50942295
bis(trifluoromethylsulfonyl)azanide;1-hex-1-en-2-yloxy-4-methylpyridin-1-ium
CID 166527307
1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
CID 85447470
bis(trifluoromethylsulfonyl)azanide;1-hexyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253090
4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate
CID 146220302
bis(bis(trifluoromethylsulfonyl)azanide);tripropyl(5-pyridin-1-ium-1-ylpentyl)phosphanium
CID 162021253

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium (CID 142678504) is bis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium is C=Cc1cc[n+](CCCC)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium?
The InChIKey is QTDBRTOFNQJLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N.C2F6NO4S2/c1-3-5-8-12-9-6-11(4-2)7-10-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4,6-7,9-10H,2-3,5,8H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium has a molecular weight of 442.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium is sourced from PubChem (CID 142678504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).