1-[4-(2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane

C20H40N4+2 — CID 70258816

IUPAC1-[4-(2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(CCCC[N+]34CCN(CC3C)C(C)C4)CCN1CC2C
InChIInChI=1S/C20H40N4/c1-17-15-23(11-7-21(17)13-19(23)3)9-5-6-10-24-12-8-22(14-20(24)4)18(2)16-24/h17-20H,5-16H2,1-4H3/q+2
InChIKeyVOZROJJVHPTAFE-UHFFFAOYSA-N
MW336.57 g/mol
LogP1.61
Rot. Bonds5

About 1-[4-(2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane

1-[4-(2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 70258816) has the molecular formula C20H40N4+2 and a molecular weight of 336.57 g/mol. Its IUPAC name is 1-[4-(2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-(2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID70258816
Molecular FormulaC20H40N4+2
Molecular Weight336.57 g/mol
Exact Mass336.32
IUPAC Name1-[4-(2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(CCCC[N+]34CCN(CC3C)C(C)C4)CCN1CC2C
InChIInChI=1S/C20H40N4/c1-17-15-23(11-7-21(17)13-19(23)3)9-5-6-10-24-12-8-22(14-20(24)4)18(2)16-24/h17-20H,5-16H2,1-4H3/q+2
InChIKeyVOZROJJVHPTAFE-UHFFFAOYSA-N
XLogP1.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.57
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane with MolForge

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Related Compounds

1,4-Bis[2-[4-(1-piperidyl)-1-piperidyl]ethyl]piperazine
CID 455465
1-Ethyl-4-[5-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide
CID 118732349
1-Propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide
CID 118732351
1,1'-(Butane-1,4-diyl)bis(1,4-diazabicyclo[2.2.2]octan-1-ium) hydroxide
CID 141704161
1,1'-(Butane-1,4-diyl)bis[4-aza-1-azoniabicyclo[2.2.2]octane] Dibromide
CID 14574586
1,1'-(Butane-1,4-diyl)-bis-(1,4-diazabicyclo[2.2.2]octane-1-ium)chloride
CID 169448099
1-Ethyl-4-[5-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 118732350
1-Propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 118732352
1-Heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 118732354
1-[5-(4-Aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-aza-1-azoniabicyclo[2.2.2]octane diiodide
CID 131874309
1-[5-(4-Aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-aza-1-azoniabicyclo[2.2.2]octane
CID 432527
1-[4-(4-Aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane
CID 14574587

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[4-(2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane (CID 70258816) is 1-[4-(2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-(2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-(2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane is CC1C[N+]2(CCCC[N+]34CCN(CC3C)C(C)C4)CCN1CC2C.
What is the InChIKey of 1-[4-(2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is VOZROJJVHPTAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4/c1-17-15-23(11-7-21(17)13-19(23)3)9-5-6-10-24-12-8-22(14-20(24)4)18(2)16-24/h17-20H,5-16H2,1-4H3/q+2.
What are the key properties of 1-[4-(2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane?
1-[4-(2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 336.57 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-2,5-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 70258816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).