6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)hexanoic acid bromide

C12H23BrN2O2 — CID 68542416

IUPAC6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)hexanoic acid bromide
SMILESO=C(O)CCCCC[N+]12CCN(CC1)CC2.[Br-]
InChIInChI=1S/C12H22N2O2.BrH/c15-12(16)4-2-1-3-8-14-9-5-13(6-10-14)7-11-14;/h1-11H2;1H
InChIKeyPDSYOGRSKSDFFI-UHFFFAOYSA-N
MW307.23 g/mol
LogP-2.22
Rot. Bonds6

About 6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)hexanoic acid bromide

6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)hexanoic acid bromide (PubChem CID 68542416) has the molecular formula C12H23BrN2O2 and a molecular weight of 307.23 g/mol. Its IUPAC name is 6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)hexanoic acid bromide.

Molecular Properties

Compound Name6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)hexanoic acid bromide
PubChem CID68542416
Molecular FormulaC12H23BrN2O2
Molecular Weight307.23 g/mol
Exact Mass306.09
IUPAC Name6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)hexanoic acid bromide
SMILESO=C(O)CCCCC[N+]12CCN(CC1)CC2.[Br-]
InChIInChI=1S/C12H22N2O2.BrH/c15-12(16)4-2-1-3-8-14-9-5-13(6-10-14)7-11-14;/h1-11H2;1H
InChIKeyPDSYOGRSKSDFFI-UHFFFAOYSA-N
XLogP-2.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 5-2.22
H-Bond Donors ≤ 51
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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Related Compounds

tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
6-(aziridin-1-yl)hexanoic acid
CID 141385441
octanedioic acid;zinc
CID 87285694
heptanedioic acid;dihydrochloride
CID 87431923

Frequently Asked Questions

What is the IUPAC name of 6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)hexanoic acid bromide?
The IUPAC name of 6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)hexanoic acid bromide (CID 68542416) is 6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)hexanoic acid bromide.
What is the SMILES notation for 6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)hexanoic acid bromide?
The canonical SMILES for 6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)hexanoic acid bromide is O=C(O)CCCCC[N+]12CCN(CC1)CC2.[Br-].
What is the InChIKey of 6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)hexanoic acid bromide?
The InChIKey is PDSYOGRSKSDFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2.BrH/c15-12(16)4-2-1-3-8-14-9-5-13(6-10-14)7-11-14;/h1-11H2;1H.
What are the key properties of 6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)hexanoic acid bromide?
6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)hexanoic acid bromide has a molecular weight of 307.23 g/mol, XLogP of -2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)hexanoic acid bromide is sourced from PubChem (CID 68542416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).