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

C17H34BrNO — CID 155538376

IUPAC1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
SMILESCCCCCCCCCC[N+]12CCC(CC1)C(O)C2.[Br-]
InChIInChI=1S/C17H34NO.BrH/c1-2-3-4-5-6-7-8-9-12-18-13-10-16(11-14-18)17(19)15-18;/h16-17,19H,2-15H2,1H3;1H/q+1;/p-1
InChIKeyBGAOSEINOVIFRW-UHFFFAOYSA-M
MW348.37 g/mol
LogP0.73
Rot. Bonds9

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

1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide (PubChem CID 155538376) has the molecular formula C17H34BrNO and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide.

Molecular Properties

Compound Name1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
PubChem CID155538376
Molecular FormulaC17H34BrNO
Molecular Weight348.37 g/mol
Exact Mass347.18
IUPAC Name1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
SMILESCCCCCCCCCC[N+]12CCC(CC1)C(O)C2.[Br-]
InChIInChI=1S/C17H34NO.BrH/c1-2-3-4-5-6-7-8-9-12-18-13-10-16(11-14-18)17(19)15-18;/h16-17,19H,2-15H2,1H3;1H/q+1;/p-1
InChIKeyBGAOSEINOVIFRW-UHFFFAOYSA-M
XLogP0.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 50.73
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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Frequently Asked Questions

What is the IUPAC name of 1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
The IUPAC name of 1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide (CID 155538376) is 1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide.
What is the SMILES notation for 1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
The canonical SMILES for 1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide is CCCCCCCCCC[N+]12CCC(CC1)C(O)C2.[Br-].
What is the InChIKey of 1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
The InChIKey is BGAOSEINOVIFRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H34NO.BrH/c1-2-3-4-5-6-7-8-9-12-18-13-10-16(11-14-18)17(19)15-18;/h16-17,19H,2-15H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide has a molecular weight of 348.37 g/mol, XLogP of 0.73, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide is sourced from PubChem (CID 155538376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).