1-(3-methylimidazol-3-ium-1-yl)undecan-1-ol bromide

C15H29BrN2O — CID 154700685

IUPAC1-(3-methylimidazol-3-ium-1-yl)undecan-1-ol bromide
SMILESCCCCCCCCCCC(O)n1cc[n+](C)c1.[Br-]
InChIInChI=1S/C15H29N2O.BrH/c1-3-4-5-6-7-8-9-10-11-15(18)17-13-12-16(2)14-17;/h12-15,18H,3-11H2,1-2H3;1H/q+1;/p-1
InChIKeyWIRWAZIGZXSDRG-UHFFFAOYSA-M
MW333.31 g/mol
LogP0.34
Rot. Bonds10

About 1-(3-methylimidazol-3-ium-1-yl)undecan-1-ol bromide

1-(3-methylimidazol-3-ium-1-yl)undecan-1-ol bromide (PubChem CID 154700685) has the molecular formula C15H29BrN2O and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-(3-methylimidazol-3-ium-1-yl)undecan-1-ol bromide.

Molecular Properties

Compound Name1-(3-methylimidazol-3-ium-1-yl)undecan-1-ol bromide
PubChem CID154700685
Molecular FormulaC15H29BrN2O
Molecular Weight333.31 g/mol
Exact Mass332.15
IUPAC Name1-(3-methylimidazol-3-ium-1-yl)undecan-1-ol bromide
SMILESCCCCCCCCCCC(O)n1cc[n+](C)c1.[Br-]
InChIInChI=1S/C15H29N2O.BrH/c1-3-4-5-6-7-8-9-10-11-15(18)17-13-12-16(2)14-17;/h12-15,18H,3-11H2,1-2H3;1H/q+1;/p-1
InChIKeyWIRWAZIGZXSDRG-UHFFFAOYSA-M
XLogP0.34
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 50.34
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_1', 'substructure': 'N/A'}

Analyze 1-(3-methylimidazol-3-ium-1-yl)undecan-1-ol bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)undecan-1-ol bromide?
The IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)undecan-1-ol bromide (CID 154700685) is 1-(3-methylimidazol-3-ium-1-yl)undecan-1-ol bromide.
What is the SMILES notation for 1-(3-methylimidazol-3-ium-1-yl)undecan-1-ol bromide?
The canonical SMILES for 1-(3-methylimidazol-3-ium-1-yl)undecan-1-ol bromide is CCCCCCCCCCC(O)n1cc[n+](C)c1.[Br-].
What is the InChIKey of 1-(3-methylimidazol-3-ium-1-yl)undecan-1-ol bromide?
The InChIKey is WIRWAZIGZXSDRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H29N2O.BrH/c1-3-4-5-6-7-8-9-10-11-15(18)17-13-12-16(2)14-17;/h12-15,18H,3-11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(3-methylimidazol-3-ium-1-yl)undecan-1-ol bromide?
1-(3-methylimidazol-3-ium-1-yl)undecan-1-ol bromide has a molecular weight of 333.31 g/mol, XLogP of 0.34, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylimidazol-3-ium-1-yl)undecan-1-ol bromide is sourced from PubChem (CID 154700685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).