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

C21H42BrNO — CID 155537317

IUPAC1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
SMILESCCCCCCCCCCCCCC[N+]12CCC(CC1)C(O)C2.[Br-]
InChIInChI=1S/C21H42NO.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-17-14-20(15-18-22)21(23)19-22;/h20-21,23H,2-19H2,1H3;1H/q+1;/p-1
InChIKeyOMORXZNBUOBMHY-UHFFFAOYSA-M
MW404.48 g/mol
LogP2.29
Rot. Bonds13

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

1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide (PubChem CID 155537317) has the molecular formula C21H42BrNO and a molecular weight of 404.48 g/mol. Its IUPAC name is 1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide.

Molecular Properties

Compound Name1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
PubChem CID155537317
Molecular FormulaC21H42BrNO
Molecular Weight404.48 g/mol
Exact Mass403.24
IUPAC Name1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
SMILESCCCCCCCCCCCCCC[N+]12CCC(CC1)C(O)C2.[Br-]
InChIInChI=1S/C21H42NO.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-17-14-20(15-18-22)21(23)19-22;/h20-21,23H,2-19H2,1H3;1H/q+1;/p-1
InChIKeyOMORXZNBUOBMHY-UHFFFAOYSA-M
XLogP2.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.29
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
1,2-Dimethyl-1-azoniabicyclo[2.2.2]octan-3-ol chloride
CID 49862620
1-Dodecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
CID 131851801
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-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
The IUPAC name of 1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide (CID 155537317) is 1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide.
What is the SMILES notation for 1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
The canonical SMILES for 1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide is CCCCCCCCCCCCCC[N+]12CCC(CC1)C(O)C2.[Br-].
What is the InChIKey of 1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
The InChIKey is OMORXZNBUOBMHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H42NO.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-17-14-20(15-18-22)21(23)19-22;/h20-21,23H,2-19H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide has a molecular weight of 404.48 g/mol, XLogP of 2.29, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tetradecyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide is sourced from PubChem (CID 155537317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).