1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane

C16H32N4+2 — CID 14574587

IUPAC1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC(CC[N+]12CCN(CC1)CC2)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C16H32N4/c1(9-19-11-3-17(4-12-19)5-13-19)2-10-20-14-6-18(7-15-20)8-16-20/h1-16H2/q+2
InChIKeyBNHPKDXZBXPOAL-UHFFFAOYSA-N
MW280.46 g/mol
LogP0.06
Rot. Bonds5

About 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane

1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 14574587) has the molecular formula C16H32N4+2 and a molecular weight of 280.46 g/mol. Its IUPAC name is 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID14574587
Molecular FormulaC16H32N4+2
Molecular Weight280.46 g/mol
Exact Mass280.26
IUPAC Name1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC(CC[N+]12CCN(CC1)CC2)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C16H32N4/c1(9-19-11-3-17(4-12-19)5-13-19)2-10-20-14-6-18(7-15-20)8-16-20/h1-16H2/q+2
InChIKeyBNHPKDXZBXPOAL-UHFFFAOYSA-N
XLogP0.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 50.06
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-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane with MolForge

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Related Compounds

1-Dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 66555869
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-Dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 162650088
1-Dodecyl-4-[8-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)octyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 162662132
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'-(Decane-1,10-diyl)bis(1,4-diazabicyclo(2.2.2)octan-1-ium) dibromide
CID 44629777
1-[2-(4-Aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3-fluoro-2-methylpropyl]-4-aza-1-azoniabicyclo[2.2.2]octane
CID 58381730
Piperidyl tantalamide
CID 5242343
Uranium(VI) Piperidide
CID 139135347

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane (CID 14574587) is 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane is C(CC[N+]12CCN(CC1)CC2)C[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is BNHPKDXZBXPOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4/c1(9-19-11-3-17(4-12-19)5-13-19)2-10-20-14-6-18(7-15-20)8-16-20/h1-16H2/q+2.
What are the key properties of 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 280.46 g/mol, XLogP of 0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 14574587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).