1,3-dimethyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide

C12H26F3N2O4S2+ — CID 158778506

IUPAC1,3-dimethyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
SMILESCCC[N+]1(C)CCCC(C)C1.CS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H22N.C2H4F3NO4S2/c1-4-7-11(3)8-5-6-10(2)9-11;1-11(7,8)6-12(9,10)2(3,4)5/h10H,4-9H2,1-3H3;6H,1H3/q+1;
InChIKeyIQTUTYGBRSMYPD-UHFFFAOYSA-N
MW383.48 g/mol
LogP1.66
Rot. Bonds4

About 1,3-dimethyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide

1,3-dimethyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide (PubChem CID 158778506) has the molecular formula C12H26F3N2O4S2+ and a molecular weight of 383.48 g/mol. Its IUPAC name is 1,3-dimethyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound Name1,3-dimethyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
PubChem CID158778506
Molecular FormulaC12H26F3N2O4S2+
Molecular Weight383.48 g/mol
Exact Mass383.13
IUPAC Name1,3-dimethyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
SMILESCCC[N+]1(C)CCCC(C)C1.CS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H22N.C2H4F3NO4S2/c1-4-7-11(3)8-5-6-10(2)9-11;1-11(7,8)6-12(9,10)2(3,4)5/h10H,4-9H2,1-3H3;6H,1H3/q+1;
InChIKeyIQTUTYGBRSMYPD-UHFFFAOYSA-N
XLogP1.66
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-Butyl-1-methylpiperidinium bis(trifluoromethylsulfonyl)imide
CID 12184311
1-Methyl-1-propylpiperidin-1-ium Bis((trifluoromethyl)sulfonyl)amide
CID 16726630
1-(Methylsulfonyl)-3-(trifluoromethyl)piperidine
CID 3646972
1-Ethyl-1-methylpiperidinium bis(trifluoromethylsulfonyl)imide
CID 129858872
N-pentyl-N-ethylpiperidinium-bis(trifluoromethylsulfonyl)imide
CID 134716464
N,1,1-trifluoro-1-(3-methylpiperidin-1-yl)methanesulfonamide
CID 22008412
3,5-Dimethyl-1-(trifluoromethylsulfonyl)piperidine
CID 23227866
1-Butyl-1-methyl-3-methylpiperidinium bis[(trifluoromethyl)sulfonyl]imide
CID 60145279
1-Butylpiperidine;trifluoromethanesulfonamide
CID 67127201
1,1-difluoro-N-methylsulfonyl-1-piperidin-1-ylsulfonylmethanesulfonamide
CID 88854852
1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonylpropane-1-sulfonamide
CID 118029379
1-methyl-1-propylpiperidin-1-ium;N-(trifluoromethylsulfonyl)sulfamoyl fluoride
CID 118659657

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
The IUPAC name of 1,3-dimethyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide (CID 158778506) is 1,3-dimethyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for 1,3-dimethyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for 1,3-dimethyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide is CCC[N+]1(C)CCCC(C)C1.CS(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,3-dimethyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
The InChIKey is IQTUTYGBRSMYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N.C2H4F3NO4S2/c1-4-7-11(3)8-5-6-10(2)9-11;1-11(7,8)6-12(9,10)2(3,4)5/h10H,4-9H2,1-3H3;6H,1H3/q+1;.
What are the key properties of 1,3-dimethyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
1,3-dimethyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide has a molecular weight of 383.48 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 158778506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).