1-[10-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)decyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide

C22H44Br2N4 — CID 44629777

IUPAC1-[10-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)decyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide
SMILESC(CCCCC[N+]12CCN(CC1)CC2)CCCC[N+]12CCN(CC1)CC2.[Br-].[Br-]
InChIInChI=1S/C22H44N4.2BrH/c1(3-5-7-15-25-17-9-23(10-18-25)11-19-25)2-4-6-8-16-26-20-12-24(13-21-26)14-22-26;;/h1-22H2;2*1H/q+2;;/p-2
InChIKeyYTGWJQLFKYWCCF-UHFFFAOYSA-L
MW524.43 g/mol
LogP-3.59
Rot. Bonds11

About 1-[10-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)decyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide

1-[10-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)decyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide (PubChem CID 44629777) has the molecular formula C22H44Br2N4 and a molecular weight of 524.43 g/mol. Its IUPAC name is 1-[10-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)decyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide.

Molecular Properties

Compound Name1-[10-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)decyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide
PubChem CID44629777
Molecular FormulaC22H44Br2N4
Molecular Weight524.43 g/mol
Exact Mass522.19
IUPAC Name1-[10-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)decyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide
SMILESC(CCCCC[N+]12CCN(CC1)CC2)CCCC[N+]12CCN(CC1)CC2.[Br-].[Br-]
InChIInChI=1S/C22H44N4.2BrH/c1(3-5-7-15-25-17-9-23(10-18-25)11-19-25)2-4-6-8-16-26-20-12-24(13-21-26)14-22-26;;/h1-22H2;2*1H/q+2;;/p-2
InChIKeyYTGWJQLFKYWCCF-UHFFFAOYSA-L
XLogP-3.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.43
LogP ≤ 5-3.59
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-[10-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)decyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide?
The IUPAC name of 1-[10-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)decyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide (CID 44629777) is 1-[10-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)decyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide.
What is the SMILES notation for 1-[10-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)decyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide?
The canonical SMILES for 1-[10-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)decyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide is C(CCCCC[N+]12CCN(CC1)CC2)CCCC[N+]12CCN(CC1)CC2.[Br-].[Br-].
What is the InChIKey of 1-[10-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)decyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide?
The InChIKey is YTGWJQLFKYWCCF-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H44N4.2BrH/c1(3-5-7-15-25-17-9-23(10-18-25)11-19-25)2-4-6-8-16-26-20-12-24(13-21-26)14-22-26;;/h1-22H2;2*1H/q+2;;/p-2.
What are the key properties of 1-[10-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)decyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide?
1-[10-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)decyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide has a molecular weight of 524.43 g/mol, XLogP of -3.59, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)decyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide is sourced from PubChem (CID 44629777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).