1-(3-ethenylimidazol-1-ium-1-yl)nonan-1-ol bromide

C14H25BrN2O — CID 134824075

IUPAC1-(3-ethenylimidazol-1-ium-1-yl)nonan-1-ol bromide
SMILESC=Cn1cc[n+](C(O)CCCCCCCC)c1.[Br-]
InChIInChI=1S/C14H25N2O.BrH/c1-3-5-6-7-8-9-10-14(17)16-12-11-15(4-2)13-16;/h4,11-14,17H,2-3,5-10H2,1H3;1H/q+1;/p-1
InChIKeyWTZRDHMWYRUNNL-UHFFFAOYSA-M
MW317.27 g/mol
LogP0.12
Rot. Bonds9

About 1-(3-ethenylimidazol-1-ium-1-yl)nonan-1-ol bromide

1-(3-ethenylimidazol-1-ium-1-yl)nonan-1-ol bromide (PubChem CID 134824075) has the molecular formula C14H25BrN2O and a molecular weight of 317.27 g/mol. Its IUPAC name is 1-(3-ethenylimidazol-1-ium-1-yl)nonan-1-ol bromide.

Molecular Properties

Compound Name1-(3-ethenylimidazol-1-ium-1-yl)nonan-1-ol bromide
PubChem CID134824075
Molecular FormulaC14H25BrN2O
Molecular Weight317.27 g/mol
Exact Mass316.12
IUPAC Name1-(3-ethenylimidazol-1-ium-1-yl)nonan-1-ol bromide
SMILESC=Cn1cc[n+](C(O)CCCCCCCC)c1.[Br-]
InChIInChI=1S/C14H25N2O.BrH/c1-3-5-6-7-8-9-10-14(17)16-12-11-15(4-2)13-16;/h4,11-14,17H,2-3,5-10H2,1H3;1H/q+1;/p-1
InChIKeyWTZRDHMWYRUNNL-UHFFFAOYSA-M
XLogP0.12
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 50.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethenylimidazol-1-ium-1-yl)nonan-1-ol bromide?
The IUPAC name of 1-(3-ethenylimidazol-1-ium-1-yl)nonan-1-ol bromide (CID 134824075) is 1-(3-ethenylimidazol-1-ium-1-yl)nonan-1-ol bromide.
What is the SMILES notation for 1-(3-ethenylimidazol-1-ium-1-yl)nonan-1-ol bromide?
The canonical SMILES for 1-(3-ethenylimidazol-1-ium-1-yl)nonan-1-ol bromide is C=Cn1cc[n+](C(O)CCCCCCCC)c1.[Br-].
What is the InChIKey of 1-(3-ethenylimidazol-1-ium-1-yl)nonan-1-ol bromide?
The InChIKey is WTZRDHMWYRUNNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H25N2O.BrH/c1-3-5-6-7-8-9-10-14(17)16-12-11-15(4-2)13-16;/h4,11-14,17H,2-3,5-10H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(3-ethenylimidazol-1-ium-1-yl)nonan-1-ol bromide?
1-(3-ethenylimidazol-1-ium-1-yl)nonan-1-ol bromide has a molecular weight of 317.27 g/mol, XLogP of 0.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethenylimidazol-1-ium-1-yl)nonan-1-ol bromide is sourced from PubChem (CID 134824075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).