1-decyl-3-methylimidazol-3-ium bromide

C14H27BrN2 — CID 22078297

IUPAC1-decyl-3-methylimidazol-3-ium bromide
SMILESCCCCCCCCCCn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C14H27N2.BrH/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;/h12-14H,3-11H2,1-2H3;1H/q+1;/p-1
InChIKeyHOISBTKPPVRFDS-UHFFFAOYSA-M
MW303.29 g/mol
LogP0.46
Rot. Bonds9

About 1-decyl-3-methylimidazol-3-ium bromide

1-decyl-3-methylimidazol-3-ium bromide (PubChem CID 22078297) has the molecular formula C14H27BrN2 and a molecular weight of 303.29 g/mol. Its IUPAC name is 1-decyl-3-methylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-decyl-3-methylimidazol-3-ium bromide
PubChem CID22078297
Molecular FormulaC14H27BrN2
Molecular Weight303.29 g/mol
Exact Mass302.14
IUPAC Name1-decyl-3-methylimidazol-3-ium bromide
SMILESCCCCCCCCCCn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C14H27N2.BrH/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;/h12-14H,3-11H2,1-2H3;1H/q+1;/p-1
InChIKeyHOISBTKPPVRFDS-UHFFFAOYSA-M
XLogP0.46
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-decyl-3-methylimidazol-3-ium bromide?
The IUPAC name of 1-decyl-3-methylimidazol-3-ium bromide (CID 22078297) is 1-decyl-3-methylimidazol-3-ium bromide.
What is the SMILES notation for 1-decyl-3-methylimidazol-3-ium bromide?
The canonical SMILES for 1-decyl-3-methylimidazol-3-ium bromide is CCCCCCCCCCn1cc[n+](C)c1.[Br-].
What is the InChIKey of 1-decyl-3-methylimidazol-3-ium bromide?
The InChIKey is HOISBTKPPVRFDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H27N2.BrH/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;/h12-14H,3-11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-decyl-3-methylimidazol-3-ium bromide?
1-decyl-3-methylimidazol-3-ium bromide has a molecular weight of 303.29 g/mol, XLogP of 0.46, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-methylimidazol-3-ium bromide is sourced from PubChem (CID 22078297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).