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

C16H32Br2N4 — CID 14574586

IUPAC1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide
SMILESC(CC[N+]12CCN(CC1)CC2)C[N+]12CCN(CC1)CC2.[Br-].[Br-]
InChIInChI=1S/C16H32N4.2BrH/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;2*1H/q+2;;/p-2
InChIKeyHYFFXZLULREGEA-UHFFFAOYSA-L
MW440.27 g/mol
LogP-5.93
Rot. Bonds5

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

1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide (PubChem CID 14574586) has the molecular formula C16H32Br2N4 and a molecular weight of 440.27 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 dibromide.

Molecular Properties

Compound Name1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide
PubChem CID14574586
Molecular FormulaC16H32Br2N4
Molecular Weight440.27 g/mol
Exact Mass438.10
IUPAC Name1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide
SMILESC(CC[N+]12CCN(CC1)CC2)C[N+]12CCN(CC1)CC2.[Br-].[Br-]
InChIInChI=1S/C16H32N4.2BrH/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;2*1H/q+2;;/p-2
InChIKeyHYFFXZLULREGEA-UHFFFAOYSA-L
XLogP-5.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 5-5.93
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'}

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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 dibromide?
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 dibromide (CID 14574586) is 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide.
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 dibromide?
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 dibromide is C(CC[N+]12CCN(CC1)CC2)C[N+]12CCN(CC1)CC2.[Br-].[Br-].
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 dibromide?
The InChIKey is HYFFXZLULREGEA-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H32N4.2BrH/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;2*1H/q+2;;/p-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 dibromide?
1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide has a molecular weight of 440.27 g/mol, XLogP of -5.93, 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 dibromide is sourced from PubChem (CID 14574586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).