1-octyl-3-prop-2-enylimidazol-1-ium bromide

C14H25BrN2 — CID 86614379

IUPAC1-octyl-3-prop-2-enylimidazol-1-ium bromide
SMILESC=CCn1cc[n+](CCCCCCCC)c1.[Br-]
InChIInChI=1S/C14H25N2.BrH/c1-3-5-6-7-8-9-11-16-13-12-15(14-16)10-4-2;/h4,12-14H,2-3,5-11H2,1H3;1H/q+1;/p-1
InChIKeyDZCPABITBMLQNE-UHFFFAOYSA-M
MW301.27 g/mol
LogP0.33
Rot. Bonds9

About 1-octyl-3-prop-2-enylimidazol-1-ium bromide

1-octyl-3-prop-2-enylimidazol-1-ium bromide (PubChem CID 86614379) has the molecular formula C14H25BrN2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 1-octyl-3-prop-2-enylimidazol-1-ium bromide.

Molecular Properties

Compound Name1-octyl-3-prop-2-enylimidazol-1-ium bromide
PubChem CID86614379
Molecular FormulaC14H25BrN2
Molecular Weight301.27 g/mol
Exact Mass300.12
IUPAC Name1-octyl-3-prop-2-enylimidazol-1-ium bromide
SMILESC=CCn1cc[n+](CCCCCCCC)c1.[Br-]
InChIInChI=1S/C14H25N2.BrH/c1-3-5-6-7-8-9-11-16-13-12-15(14-16)10-4-2;/h4,12-14H,2-3,5-11H2,1H3;1H/q+1;/p-1
InChIKeyDZCPABITBMLQNE-UHFFFAOYSA-M
XLogP0.33
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-octyl-3-prop-2-enylimidazol-1-ium bromide?
The IUPAC name of 1-octyl-3-prop-2-enylimidazol-1-ium bromide (CID 86614379) is 1-octyl-3-prop-2-enylimidazol-1-ium bromide.
What is the SMILES notation for 1-octyl-3-prop-2-enylimidazol-1-ium bromide?
The canonical SMILES for 1-octyl-3-prop-2-enylimidazol-1-ium bromide is C=CCn1cc[n+](CCCCCCCC)c1.[Br-].
What is the InChIKey of 1-octyl-3-prop-2-enylimidazol-1-ium bromide?
The InChIKey is DZCPABITBMLQNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H25N2.BrH/c1-3-5-6-7-8-9-11-16-13-12-15(14-16)10-4-2;/h4,12-14H,2-3,5-11H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-octyl-3-prop-2-enylimidazol-1-ium bromide?
1-octyl-3-prop-2-enylimidazol-1-ium bromide has a molecular weight of 301.27 g/mol, XLogP of 0.33, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-3-prop-2-enylimidazol-1-ium bromide is sourced from PubChem (CID 86614379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).