bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-butyl-3,4-dimethylpyridin-1-ium

C15H18F9NO6S3 — CID 158640296

IUPACbis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-butyl-3,4-dimethylpyridin-1-ium
SMILESCCCC[n+]1ccc(C)c(C)c1.O=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H18N.C4F9O6S3/c1-4-5-7-12-8-6-10(2)11(3)9-12;5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13/h6,8-9H,4-5,7H2,1-3H3;/q+1;-1
InChIKeyIAHGYVBBMORSOP-UHFFFAOYSA-N
MW575.49 g/mol
LogP3.63
Rot. Bonds6

About bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-butyl-3,4-dimethylpyridin-1-ium

bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-butyl-3,4-dimethylpyridin-1-ium (PubChem CID 158640296) has the molecular formula C15H18F9NO6S3 and a molecular weight of 575.49 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-butyl-3,4-dimethylpyridin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-butyl-3,4-dimethylpyridin-1-ium
PubChem CID158640296
Molecular FormulaC15H18F9NO6S3
Molecular Weight575.49 g/mol
Exact Mass575.02
IUPAC Namebis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-butyl-3,4-dimethylpyridin-1-ium
SMILESCCCC[n+]1ccc(C)c(C)c1.O=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H18N.C4F9O6S3/c1-4-5-7-12-8-6-10(2)11(3)9-12;5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13/h6,8-9H,4-5,7H2,1-3H3;/q+1;-1
InChIKeyIAHGYVBBMORSOP-UHFFFAOYSA-N
XLogP3.63
TPSA106.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate
CID 87942549
3,4-dimethyl-1-octylpyridin-1-ium
CID 69395845
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1,3,4-trimethylpyridin-1-ium
CID 158944221
3,4-dimethyl-1-octadecylpyridin-1-ium bromide
CID 86082407
1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide
CID 174105893
1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate
CID 171615379
3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium
CID 172537315
1-butyl-4-methylpyridin-1-ium;hydrogen sulfate
CID 67481189
1-butylpyridin-1-ium;trifluoromethanesulfonamide
CID 67352903
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium
CID 141236058
1-butyl-4-methyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;4-methyl-1-propylpyridin-1-ium
CID 158672049
1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium
CID 24742172

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-butyl-3,4-dimethylpyridin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-butyl-3,4-dimethylpyridin-1-ium (CID 158640296) is bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-butyl-3,4-dimethylpyridin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-butyl-3,4-dimethylpyridin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-butyl-3,4-dimethylpyridin-1-ium is CCCC[n+]1ccc(C)c(C)c1.O=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-butyl-3,4-dimethylpyridin-1-ium?
The InChIKey is IAHGYVBBMORSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N.C4F9O6S3/c1-4-5-7-12-8-6-10(2)11(3)9-12;5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13/h6,8-9H,4-5,7H2,1-3H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-butyl-3,4-dimethylpyridin-1-ium?
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-butyl-3,4-dimethylpyridin-1-ium has a molecular weight of 575.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-butyl-3,4-dimethylpyridin-1-ium is sourced from PubChem (CID 158640296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).