1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane

C26H50N2+2 — CID 11671197

IUPAC1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane
SMILESC(CCCCCC[N+]12CCC(CC1)CC2)CCCCC[N+]12CCC(CC1)CC2
InChIInChI=1S/C26H50N2/c1(3-5-7-9-17-27-19-11-25(12-20-27)13-21-27)2-4-6-8-10-18-28-22-14-26(15-23-28)16-24-28/h25-26H,1-24H2/q+2
InChIKeyQHHQOWLQSGHVPK-UHFFFAOYSA-N
MW390.70 g/mol
LogP6.15
Rot. Bonds13

About 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane

1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane (PubChem CID 11671197) has the molecular formula C26H50N2+2 and a molecular weight of 390.70 g/mol. Its IUPAC name is 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane
PubChem CID11671197
Molecular FormulaC26H50N2+2
Molecular Weight390.70 g/mol
Exact Mass390.40
IUPAC Name1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane
SMILESC(CCCCCC[N+]12CCC(CC1)CC2)CCCCC[N+]12CCC(CC1)CC2
InChIInChI=1S/C26H50N2/c1(3-5-7-9-17-27-19-11-25(12-20-27)13-21-27)2-4-6-8-10-18-28-22-14-26(15-23-28)16-24-28/h25-26H,1-24H2/q+2
InChIKeyQHHQOWLQSGHVPK-UHFFFAOYSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.70
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-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

Frequently Asked Questions

What is the IUPAC name of 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane (CID 11671197) is 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane is C(CCCCCC[N+]12CCC(CC1)CC2)CCCCC[N+]12CCC(CC1)CC2.
What is the InChIKey of 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane?
The InChIKey is QHHQOWLQSGHVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N2/c1(3-5-7-9-17-27-19-11-25(12-20-27)13-21-27)2-4-6-8-10-18-28-22-14-26(15-23-28)16-24-28/h25-26H,1-24H2/q+2.
What are the key properties of 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane?
1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane has a molecular weight of 390.70 g/mol, XLogP of 6.15, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 11671197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).