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

C21H28F6N2O4S2+2 — CID 158672049

IUPAC1-butyl-4-methyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;4-methyl-1-propylpyridin-1-ium
SMILESCCCC[n+]1ccc(C)c(S(=O)(=O)C(F)(F)F)c1S(=O)(=O)C(F)(F)F.CCC[n+]1ccc(C)cc1
InChIInChI=1S/C12H14F6NO4S2.C9H14N/c1-3-4-6-19-7-5-8(2)9(24(20,21)11(13,14)15)10(19)25(22,23)12(16,17)18;1-3-6-10-7-4-9(2)5-8-10/h5,7H,3-4,6H2,1-2H3;4-5,7-8H,3,6H2,1-2H3/q2*+1
InChIKeyIEBKOLAGJRUBHN-UHFFFAOYSA-N
MW550.59 g/mol
LogP4.36
Rot. Bonds7

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

1-butyl-4-methyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;4-methyl-1-propylpyridin-1-ium (PubChem CID 158672049) has the molecular formula C21H28F6N2O4S2+2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 1-butyl-4-methyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;4-methyl-1-propylpyridin-1-ium.

Molecular Properties

Compound Name1-butyl-4-methyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;4-methyl-1-propylpyridin-1-ium
PubChem CID158672049
Molecular FormulaC21H28F6N2O4S2+2
Molecular Weight550.59 g/mol
Exact Mass550.14
IUPAC Name1-butyl-4-methyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;4-methyl-1-propylpyridin-1-ium
SMILESCCCC[n+]1ccc(C)c(S(=O)(=O)C(F)(F)F)c1S(=O)(=O)C(F)(F)F.CCC[n+]1ccc(C)cc1
InChIInChI=1S/C12H14F6NO4S2.C9H14N/c1-3-4-6-19-7-5-8(2)9(24(20,21)11(13,14)15)10(19)25(22,23)12(16,17)18;1-3-6-10-7-4-9(2)5-8-10/h5,7H,3-4,6H2,1-2H3;4-5,7-8H,3,6H2,1-2H3/q2*+1
InChIKeyIEBKOLAGJRUBHN-UHFFFAOYSA-N
XLogP4.36
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;4-methyl-1-propylpyridin-1-ium?
The IUPAC name of 1-butyl-4-methyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;4-methyl-1-propylpyridin-1-ium (CID 158672049) is 1-butyl-4-methyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;4-methyl-1-propylpyridin-1-ium.
What is the SMILES notation for 1-butyl-4-methyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;4-methyl-1-propylpyridin-1-ium?
The canonical SMILES for 1-butyl-4-methyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;4-methyl-1-propylpyridin-1-ium is CCCC[n+]1ccc(C)c(S(=O)(=O)C(F)(F)F)c1S(=O)(=O)C(F)(F)F.CCC[n+]1ccc(C)cc1.
What is the InChIKey of 1-butyl-4-methyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;4-methyl-1-propylpyridin-1-ium?
The InChIKey is IEBKOLAGJRUBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6NO4S2.C9H14N/c1-3-4-6-19-7-5-8(2)9(24(20,21)11(13,14)15)10(19)25(22,23)12(16,17)18;1-3-6-10-7-4-9(2)5-8-10/h5,7H,3-4,6H2,1-2H3;4-5,7-8H,3,6H2,1-2H3/q2*+1.
What are the key properties of 1-butyl-4-methyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;4-methyl-1-propylpyridin-1-ium?
1-butyl-4-methyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;4-methyl-1-propylpyridin-1-ium has a molecular weight of 550.59 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-methyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;4-methyl-1-propylpyridin-1-ium is sourced from PubChem (CID 158672049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).