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

C8H16BrNO — CID 21123491

IUPAC1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
SMILESC[N+]12CCC(CC1)C(O)C2.[Br-]
InChIInChI=1S/C8H16NO.BrH/c1-9-4-2-7(3-5-9)8(10)6-9;/h7-8,10H,2-6H2,1H3;1H/q+1;/p-1
InChIKeyYFQNSERGYKROQI-UHFFFAOYSA-M
MW222.13 g/mol
LogP-2.78
Rot. Bonds

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

1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide (PubChem CID 21123491) has the molecular formula C8H16BrNO and a molecular weight of 222.13 g/mol. Its IUPAC name is 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide.

Molecular Properties

Compound Name1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
PubChem CID21123491
Molecular FormulaC8H16BrNO
Molecular Weight222.13 g/mol
Exact Mass221.04
IUPAC Name1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
SMILESC[N+]12CCC(CC1)C(O)C2.[Br-]
InChIInChI=1S/C8H16NO.BrH/c1-9-4-2-7(3-5-9)8(10)6-9;/h7-8,10H,2-6H2,1H3;1H/q+1;/p-1
InChIKeyYFQNSERGYKROQI-UHFFFAOYSA-M
XLogP-2.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 5-2.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
The IUPAC name of 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide (CID 21123491) is 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide.
What is the SMILES notation for 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
The canonical SMILES for 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide is C[N+]12CCC(CC1)C(O)C2.[Br-].
What is the InChIKey of 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
The InChIKey is YFQNSERGYKROQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NO.BrH/c1-9-4-2-7(3-5-9)8(10)6-9;/h7-8,10H,2-6H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide has a molecular weight of 222.13 g/mol, XLogP of -2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide is sourced from PubChem (CID 21123491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).