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

C14H25F6N3O4S2 — CID 121235733

IUPACbis(trifluoromethylsulfonyl)azanide;1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCCCCCC[N+]12CCN(CC1)CC2.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H25N2.C2F6NO4S2/c1-2-3-4-5-9-14-10-6-13(7-11-14)8-12-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-12H2,1H3;/q+1;-1
InChIKeyLHANHNZKXMSRMR-UHFFFAOYSA-N
MW477.49 g/mol
LogP2.77
Rot. Bonds7

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

bis(trifluoromethylsulfonyl)azanide;1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 121235733) has the molecular formula C14H25F6N3O4S2 and a molecular weight of 477.49 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID121235733
Molecular FormulaC14H25F6N3O4S2
Molecular Weight477.49 g/mol
Exact Mass477.12
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCCCCCC[N+]12CCN(CC1)CC2.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H25N2.C2F6NO4S2/c1-2-3-4-5-9-14-10-6-13(7-11-14)8-12-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-12H2,1H3;/q+1;-1
InChIKeyLHANHNZKXMSRMR-UHFFFAOYSA-N
XLogP2.77
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 52.77
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'}

Analyze bis(trifluoromethylsulfonyl)azanide;1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bis(trifluoromethylsulfonyl)azanide;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 129729417
1-Fluoro-4-octyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 10530532
1-Ethyl-4-fluoro-1,4-diazoniabicyclo[2,2,2]octane ditriflate
CID 10742526
1-Octyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 15252137
Methyl-N-methyl-1,4-diazoniabicyclo[2,2,2]octane Triflate
CID 19911836
1,2,4-Trimethyl-1,4-diazoniabicyclo[2,2,2]octane ditriflate
CID 86745454
1,4-Diethyl-1,4-diazoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 140359603
Bis(trifluoromethylsulfonyl)azanide;1-pentyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 157243920
1-(5-Azidopentyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 171926592
1-Propyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 171923643

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane (CID 121235733) is bis(trifluoromethylsulfonyl)azanide;1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane is CCCCCC[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-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is LHANHNZKXMSRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N2.C2F6NO4S2/c1-2-3-4-5-9-14-10-6-13(7-11-14)8-12-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-12H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane?
bis(trifluoromethylsulfonyl)azanide;1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 477.49 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 121235733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).