3-methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane

C19H36N2+2 — CID 3062807

IUPAC3-methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(CCC[N+]34CCC(CC3)C(C)C4)CCC1CC2
InChIInChI=1S/C19H36N2/c1-16-14-20(10-4-18(16)5-11-20)8-3-9-21-12-6-19(7-13-21)17(2)15-21/h16-19H,3-15H2,1-2H3/q+2
InChIKeyTZEPEZHEOJIIKD-UHFFFAOYSA-N
MW292.51 g/mol
LogP3.13
Rot. Bonds4

About 3-methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane

3-methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane (PubChem CID 3062807) has the molecular formula C19H36N2+2 and a molecular weight of 292.51 g/mol. Its IUPAC name is 3-methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane
PubChem CID3062807
Molecular FormulaC19H36N2+2
Molecular Weight292.51 g/mol
Exact Mass292.29
IUPAC Name3-methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(CCC[N+]34CCC(CC3)C(C)C4)CCC1CC2
InChIInChI=1S/C19H36N2/c1-16-14-20(10-4-18(16)5-11-20)8-3-9-21-12-6-19(7-13-21)17(2)15-21/h16-19H,3-15H2,1-2H3/q+2
InChIKeyTZEPEZHEOJIIKD-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.51
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-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 3-methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 3-methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane (CID 3062807) is 3-methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 3-methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 3-methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane is CC1C[N+]2(CCC[N+]34CCC(CC3)C(C)C4)CCC1CC2.
What is the InChIKey of 3-methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane?
The InChIKey is TZEPEZHEOJIIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2/c1-16-14-20(10-4-18(16)5-11-20)8-3-9-21-12-6-19(7-13-21)17(2)15-21/h16-19H,3-15H2,1-2H3/q+2.
What are the key properties of 3-methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane?
3-methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane has a molecular weight of 292.51 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 3062807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).