1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C11H21F6N2O4S2+ — CID 170920743

IUPAC1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCC[N+]1(C)CCCCC1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H20N.C2HF6NO4S2/c1-3-7-10(2)8-5-4-6-9-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-9H2,1-2H3;9H/q+1;
InChIKeyASEOLRQRRPWCFE-UHFFFAOYSA-N
MW423.42 g/mol
LogP2.30
Rot. Bonds4

About 1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 170920743) has the molecular formula C11H21F6N2O4S2+ and a molecular weight of 423.42 g/mol. Its IUPAC name is 1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID170920743
Molecular FormulaC11H21F6N2O4S2+
Molecular Weight423.42 g/mol
Exact Mass423.08
IUPAC Name1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCC[N+]1(C)CCCCC1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H20N.C2HF6NO4S2/c1-3-7-10(2)8-5-4-6-9-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-9H2,1-2H3;9H/q+1;
InChIKeyASEOLRQRRPWCFE-UHFFFAOYSA-N
XLogP2.30
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 170920743) is 1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCC[N+]1(C)CCCCC1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is ASEOLRQRRPWCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N.C2HF6NO4S2/c1-3-7-10(2)8-5-4-6-9-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-9H2,1-2H3;9H/q+1;.
What are the key properties of 1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 423.42 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 170920743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).