bis(trifluoromethylsulfonyl)azanide;1-pentyl-4-aza-1-azoniabicyclo[2.2.2]octane

C13H23F6N3O4S2 — CID 157243920

IUPACbis(trifluoromethylsulfonyl)azanide;1-pentyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCCCCC[N+]12CCN(CC1)CC2.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H23N2.C2F6NO4S2/c1-2-3-4-8-13-9-5-12(6-10-13)7-11-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-11H2,1H3;/q+1;-1
InChIKeyAVNLRYUNDCMBNQ-UHFFFAOYSA-N
MW463.47 g/mol
LogP2.38
Rot. Bonds6

About bis(trifluoromethylsulfonyl)azanide;1-pentyl-4-aza-1-azoniabicyclo[2.2.2]octane

bis(trifluoromethylsulfonyl)azanide;1-pentyl-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 157243920) has the molecular formula C13H23F6N3O4S2 and a molecular weight of 463.47 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-pentyl-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-pentyl-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID157243920
Molecular FormulaC13H23F6N3O4S2
Molecular Weight463.47 g/mol
Exact Mass463.10
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-pentyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCCCCC[N+]12CCN(CC1)CC2.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H23N2.C2F6NO4S2/c1-2-3-4-8-13-9-5-12(6-10-13)7-11-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-11H2,1H3;/q+1;-1
InChIKeyAVNLRYUNDCMBNQ-UHFFFAOYSA-N
XLogP2.38
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-pentyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-pentyl-4-aza-1-azoniabicyclo[2.2.2]octane (CID 157243920) is bis(trifluoromethylsulfonyl)azanide;1-pentyl-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-pentyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-pentyl-4-aza-1-azoniabicyclo[2.2.2]octane is CCCCC[N+]12CCN(CC1)CC2.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-pentyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is AVNLRYUNDCMBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N2.C2F6NO4S2/c1-2-3-4-8-13-9-5-12(6-10-13)7-11-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-11H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-pentyl-4-aza-1-azoniabicyclo[2.2.2]octane?
bis(trifluoromethylsulfonyl)azanide;1-pentyl-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 463.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-pentyl-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 157243920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).