bis(trifluoromethyl)azanide;3-pyridin-1-ium-1-ylpropan-1-ol;bis(sulfur dioxide)

C10H12F6N2O5S2 — CID 159750689

IUPACbis(trifluoromethyl)azanide;3-pyridin-1-ium-1-ylpropan-1-ol;bis(sulfur dioxide)
SMILESFC(F)(F)[N-]C(F)(F)F.O=S=O.O=S=O.OCCC[n+]1ccccc1
InChIInChI=1S/C8H12NO.C2F6N.2O2S/c10-8-4-7-9-5-2-1-3-6-9;3-1(4,5)9-2(6,7)8;2*1-3-2/h1-3,5-6,10H,4,7-8H2;;;/q+1;-1;;
InChIKeyNDPNQQMNZKFOSC-UHFFFAOYSA-N
MW418.34 g/mol
LogP1.42
Rot. Bonds3

About bis(trifluoromethyl)azanide;3-pyridin-1-ium-1-ylpropan-1-ol;bis(sulfur dioxide)

bis(trifluoromethyl)azanide;3-pyridin-1-ium-1-ylpropan-1-ol;bis(sulfur dioxide) (PubChem CID 159750689) has the molecular formula C10H12F6N2O5S2 and a molecular weight of 418.34 g/mol. Its IUPAC name is bis(trifluoromethyl)azanide;3-pyridin-1-ium-1-ylpropan-1-ol;bis(sulfur dioxide).

Molecular Properties

Compound Namebis(trifluoromethyl)azanide;3-pyridin-1-ium-1-ylpropan-1-ol;bis(sulfur dioxide)
PubChem CID159750689
Molecular FormulaC10H12F6N2O5S2
Molecular Weight418.34 g/mol
Exact Mass418.01
IUPAC Namebis(trifluoromethyl)azanide;3-pyridin-1-ium-1-ylpropan-1-ol;bis(sulfur dioxide)
SMILESFC(F)(F)[N-]C(F)(F)F.O=S=O.O=S=O.OCCC[n+]1ccccc1
InChIInChI=1S/C8H12NO.C2F6N.2O2S/c10-8-4-7-9-5-2-1-3-6-9;3-1(4,5)9-2(6,7)8;2*1-3-2/h1-3,5-6,10H,4,7-8H2;;;/q+1;-1;;
InChIKeyNDPNQQMNZKFOSC-UHFFFAOYSA-N
XLogP1.42
TPSA106.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid
CID 71510468
1-butylpyridin-1-ium;trifluoromethanesulfonamide
CID 67352903
1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate
CID 45047883
10-pyridin-1-ium-1-yldecan-1-ol;sulfate;sulfite
CID 21146196
perchloric acid;1-(5-pyridin-1-ium-1-ylpentyl)pyridin-1-ium
CID 126957010
trifluoromethylsulfonyl 4-pyridin-1-ium-1-ylbutane-1-sulfonate
CID 87059951
butane-1,4-diol;1-hexadecylpyridin-1-ium;propane-1,2-diol;chloride
CID 158892635
1-octadecylpyridin-1-ium;sulfuric acid
CID 67927856
hexakis(fluoro(dioxido)borane);dodecakis(1-hexadecylpyridin-1-ium)
CID 161419744
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethyl)azanide;3-pyridin-1-ium-1-ylpropan-1-ol;bis(sulfur dioxide)?
The IUPAC name of bis(trifluoromethyl)azanide;3-pyridin-1-ium-1-ylpropan-1-ol;bis(sulfur dioxide) (CID 159750689) is bis(trifluoromethyl)azanide;3-pyridin-1-ium-1-ylpropan-1-ol;bis(sulfur dioxide).
What is the SMILES notation for bis(trifluoromethyl)azanide;3-pyridin-1-ium-1-ylpropan-1-ol;bis(sulfur dioxide)?
The canonical SMILES for bis(trifluoromethyl)azanide;3-pyridin-1-ium-1-ylpropan-1-ol;bis(sulfur dioxide) is FC(F)(F)[N-]C(F)(F)F.O=S=O.O=S=O.OCCC[n+]1ccccc1.
What is the InChIKey of bis(trifluoromethyl)azanide;3-pyridin-1-ium-1-ylpropan-1-ol;bis(sulfur dioxide)?
The InChIKey is NDPNQQMNZKFOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NO.C2F6N.2O2S/c10-8-4-7-9-5-2-1-3-6-9;3-1(4,5)9-2(6,7)8;2*1-3-2/h1-3,5-6,10H,4,7-8H2;;;/q+1;-1;;.
What are the key properties of bis(trifluoromethyl)azanide;3-pyridin-1-ium-1-ylpropan-1-ol;bis(sulfur dioxide)?
bis(trifluoromethyl)azanide;3-pyridin-1-ium-1-ylpropan-1-ol;bis(sulfur dioxide) has a molecular weight of 418.34 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethyl)azanide;3-pyridin-1-ium-1-ylpropan-1-ol;bis(sulfur dioxide) is sourced from PubChem (CID 159750689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).