1-butyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)pyridin-1-ium;1-butyl-3-methylpyridin-1-ium

C22H30F6N2O4S2+2 — CID 158754733

IUPAC1-butyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)pyridin-1-ium;1-butyl-3-methylpyridin-1-ium
SMILESCCCC[n+]1ccc(S(=O)(=O)C(F)(F)F)c(C)c1S(=O)(=O)C(F)(F)F.CCCC[n+]1cccc(C)c1
InChIInChI=1S/C12H14F6NO4S2.C10H16N/c1-3-4-6-19-7-5-9(24(20,21)11(13,14)15)8(2)10(19)25(22,23)12(16,17)18;1-3-4-7-11-8-5-6-10(2)9-11/h5,7H,3-4,6H2,1-2H3;5-6,8-9H,3-4,7H2,1-2H3/q2*+1
InChIKeyINXQCHYZYHECED-UHFFFAOYSA-N
MW564.61 g/mol
LogP4.75
Rot. Bonds8

About 1-butyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)pyridin-1-ium;1-butyl-3-methylpyridin-1-ium

1-butyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)pyridin-1-ium;1-butyl-3-methylpyridin-1-ium (PubChem CID 158754733) has the molecular formula C22H30F6N2O4S2+2 and a molecular weight of 564.61 g/mol. Its IUPAC name is 1-butyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)pyridin-1-ium;1-butyl-3-methylpyridin-1-ium.

Molecular Properties

Compound Name1-butyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)pyridin-1-ium;1-butyl-3-methylpyridin-1-ium
PubChem CID158754733
Molecular FormulaC22H30F6N2O4S2+2
Molecular Weight564.61 g/mol
Exact Mass564.15
IUPAC Name1-butyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)pyridin-1-ium;1-butyl-3-methylpyridin-1-ium
SMILESCCCC[n+]1ccc(S(=O)(=O)C(F)(F)F)c(C)c1S(=O)(=O)C(F)(F)F.CCCC[n+]1cccc(C)c1
InChIInChI=1S/C12H14F6NO4S2.C10H16N/c1-3-4-6-19-7-5-9(24(20,21)11(13,14)15)8(2)10(19)25(22,23)12(16,17)18;1-3-4-7-11-8-5-6-10(2)9-11/h5,7H,3-4,6H2,1-2H3;5-6,8-9H,3-4,7H2,1-2H3/q2*+1
InChIKeyINXQCHYZYHECED-UHFFFAOYSA-N
XLogP4.75
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 54.75
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(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium
CID 141236058
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
1-butyl-3-methylpyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide
CID 87208294
1-butyl-4-methyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;4-methyl-1-propylpyridin-1-ium
CID 158672049
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane
CID 141205317
1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
CID 172850562
1-butyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide
CID 161255887
butanoate;1-butyl-3-methylpyridin-1-ium
CID 122507043
1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 87860907
1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium
CID 132574961

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)pyridin-1-ium;1-butyl-3-methylpyridin-1-ium?
The IUPAC name of 1-butyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)pyridin-1-ium;1-butyl-3-methylpyridin-1-ium (CID 158754733) is 1-butyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)pyridin-1-ium;1-butyl-3-methylpyridin-1-ium.
What is the SMILES notation for 1-butyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)pyridin-1-ium;1-butyl-3-methylpyridin-1-ium?
The canonical SMILES for 1-butyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)pyridin-1-ium;1-butyl-3-methylpyridin-1-ium is CCCC[n+]1ccc(S(=O)(=O)C(F)(F)F)c(C)c1S(=O)(=O)C(F)(F)F.CCCC[n+]1cccc(C)c1.
What is the InChIKey of 1-butyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)pyridin-1-ium;1-butyl-3-methylpyridin-1-ium?
The InChIKey is INXQCHYZYHECED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6NO4S2.C10H16N/c1-3-4-6-19-7-5-9(24(20,21)11(13,14)15)8(2)10(19)25(22,23)12(16,17)18;1-3-4-7-11-8-5-6-10(2)9-11/h5,7H,3-4,6H2,1-2H3;5-6,8-9H,3-4,7H2,1-2H3/q2*+1.
What are the key properties of 1-butyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)pyridin-1-ium;1-butyl-3-methylpyridin-1-ium?
1-butyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)pyridin-1-ium;1-butyl-3-methylpyridin-1-ium has a molecular weight of 564.61 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)pyridin-1-ium;1-butyl-3-methylpyridin-1-ium is sourced from PubChem (CID 158754733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).