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

C26H50Br2N2 — CID 11671196

IUPAC1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane dibromide
SMILESC(CCCCCC[N+]12CCC(CC1)CC2)CCCCC[N+]12CCC(CC1)CC2.[Br-].[Br-]
InChIInChI=1S/C26H50N2.2BrH/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;2*1H/q+2;;/p-2
InChIKeyCKJVFPCFYVBLAP-UHFFFAOYSA-L
MW550.51 g/mol
LogP0.16
Rot. Bonds13

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

1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane dibromide (PubChem CID 11671196) has the molecular formula C26H50Br2N2 and a molecular weight of 550.51 g/mol. Its IUPAC name is 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane dibromide.

Molecular Properties

Compound Name1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane dibromide
PubChem CID11671196
Molecular FormulaC26H50Br2N2
Molecular Weight550.51 g/mol
Exact Mass548.23
IUPAC Name1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane dibromide
SMILESC(CCCCCC[N+]12CCC(CC1)CC2)CCCCC[N+]12CCC(CC1)CC2.[Br-].[Br-]
InChIInChI=1S/C26H50N2.2BrH/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;2*1H/q+2;;/p-2
InChIKeyCKJVFPCFYVBLAP-UHFFFAOYSA-L
XLogP0.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.51
LogP ≤ 50.16
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'}

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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 dibromide?
The IUPAC name of 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane dibromide (CID 11671196) is 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane dibromide.
What is the SMILES notation for 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane dibromide?
The canonical SMILES for 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane dibromide is C(CCCCCC[N+]12CCC(CC1)CC2)CCCCC[N+]12CCC(CC1)CC2.[Br-].[Br-].
What is the InChIKey of 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane dibromide?
The InChIKey is CKJVFPCFYVBLAP-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H50N2.2BrH/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;2*1H/q+2;;/p-2.
What are the key properties of 1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane dibromide?
1-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane dibromide has a molecular weight of 550.51 g/mol, XLogP of 0.16, 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 dibromide is sourced from PubChem (CID 11671196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).