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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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).