5-azoniaspiro[4.5]decane;N-cyano-1,1,1-trifluoromethanesulfonamide

C11H19F3N3O2S+ — CID 161425189

IUPAC5-azoniaspiro[4.5]decane;N-cyano-1,1,1-trifluoromethanesulfonamide
SMILESC1CC[N+]2(CC1)CCCC2.N#CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H18N.C2HF3N2O2S/c1-2-6-10(7-3-1)8-4-5-9-10;3-2(4,5)10(8,9)7-1-6/h1-9H2;7H/q+1;
InChIKeyBMEMRUGXKXVNOP-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.69
Rot. Bonds1

About 5-azoniaspiro[4.5]decane;N-cyano-1,1,1-trifluoromethanesulfonamide

5-azoniaspiro[4.5]decane;N-cyano-1,1,1-trifluoromethanesulfonamide (PubChem CID 161425189) has the molecular formula C11H19F3N3O2S+ and a molecular weight of 314.35 g/mol. Its IUPAC name is 5-azoniaspiro[4.5]decane;N-cyano-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound Name5-azoniaspiro[4.5]decane;N-cyano-1,1,1-trifluoromethanesulfonamide
PubChem CID161425189
Molecular FormulaC11H19F3N3O2S+
Molecular Weight314.35 g/mol
Exact Mass314.11
IUPAC Name5-azoniaspiro[4.5]decane;N-cyano-1,1,1-trifluoromethanesulfonamide
SMILESC1CC[N+]2(CC1)CCCC2.N#CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H18N.C2HF3N2O2S/c1-2-6-10(7-3-1)8-4-5-9-10;3-2(4,5)10(8,9)7-1-6/h1-9H2;7H/q+1;
InChIKeyBMEMRUGXKXVNOP-UHFFFAOYSA-N
XLogP1.69
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium
CID 158815033
N-cyano-1,1,1-trifluoromethanesulfonamide;methane;1-(trifluoromethylsulfonyl)ethane
CID 160964982
N-cyano-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
CID 100975647
2-piperidin-1-ylacetonitrile;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 171931640
1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 170920743
5-azoniaspiro[4.4]nonane;chloride;hydrate
CID 139201464
copper;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;hydrate
CID 175971884
N-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 157046046
indium(3+);bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 131725280
4-azoniaspiro[3.5]nonane bromide
CID 120999991
1-ethenyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 159048944
copper;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 161328389

Frequently Asked Questions

What is the IUPAC name of 5-azoniaspiro[4.5]decane;N-cyano-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of 5-azoniaspiro[4.5]decane;N-cyano-1,1,1-trifluoromethanesulfonamide (CID 161425189) is 5-azoniaspiro[4.5]decane;N-cyano-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for 5-azoniaspiro[4.5]decane;N-cyano-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for 5-azoniaspiro[4.5]decane;N-cyano-1,1,1-trifluoromethanesulfonamide is C1CC[N+]2(CC1)CCCC2.N#CNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 5-azoniaspiro[4.5]decane;N-cyano-1,1,1-trifluoromethanesulfonamide?
The InChIKey is BMEMRUGXKXVNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N.C2HF3N2O2S/c1-2-6-10(7-3-1)8-4-5-9-10;3-2(4,5)10(8,9)7-1-6/h1-9H2;7H/q+1;.
What are the key properties of 5-azoniaspiro[4.5]decane;N-cyano-1,1,1-trifluoromethanesulfonamide?
5-azoniaspiro[4.5]decane;N-cyano-1,1,1-trifluoromethanesulfonamide has a molecular weight of 314.35 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azoniaspiro[4.5]decane;N-cyano-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 161425189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).