1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide

C19H38BrNO — CID 131851801

IUPAC1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
SMILESCCCCCCCCCCCC[N+]12CCC(CC1)C(O)C2.[Br-]
InChIInChI=1S/C19H38NO.BrH/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-18(13-16-20)19(21)17-20;/h18-19,21H,2-17H2,1H3;1H/q+1;/p-1
InChIKeyWFOBZAIYYUPHFR-UHFFFAOYSA-M
MW376.42 g/mol
LogP1.51
Rot. Bonds11

About 1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide

1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide (PubChem CID 131851801) has the molecular formula C19H38BrNO and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide.

Molecular Properties

Compound Name1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
PubChem CID131851801
Molecular FormulaC19H38BrNO
Molecular Weight376.42 g/mol
Exact Mass375.21
IUPAC Name1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
SMILESCCCCCCCCCCCC[N+]12CCC(CC1)C(O)C2.[Br-]
InChIInChI=1S/C19H38NO.BrH/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-18(13-16-20)19(21)17-20;/h18-19,21H,2-17H2,1H3;1H/q+1;/p-1
InChIKeyWFOBZAIYYUPHFR-UHFFFAOYSA-M
XLogP1.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2-Methylquinuclidin-3-ol
CID 107197
1-Tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
CID 155537317
1,2-Dimethyl-1-azoniabicyclo[2.2.2]octan-3-ol chloride
CID 49862620
1-Decyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
CID 155538376
Ro 5-5172
CID 156389
n-Butyl 3-quinuclidinol
CID 129850867
3-Hydroxy-1-methylquinuclidin-1-ium bromide
CID 21123491
1,2-Dimethyl-1-azoniabicyclo[2.2.2]octan-3-ol
CID 49862621
1-Dodecyl-1-azoniabicyclo[2.2.2]octan-3-ol
CID 85678304
1-Tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol
CID 155537318
1-Decyl-1-azoniabicyclo[2.2.2]octan-3-ol
CID 155538377
(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol
CID 916076

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
The IUPAC name of 1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide (CID 131851801) is 1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide.
What is the SMILES notation for 1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
The canonical SMILES for 1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide is CCCCCCCCCCCC[N+]12CCC(CC1)C(O)C2.[Br-].
What is the InChIKey of 1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
The InChIKey is WFOBZAIYYUPHFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H38NO.BrH/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-18(13-16-20)19(21)17-20;/h18-19,21H,2-17H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide has a molecular weight of 376.42 g/mol, XLogP of 1.51, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide is sourced from PubChem (CID 131851801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).