1-methyl-3-octyl-2,4-dipentylimidazol-1-ium

C22H43N2+ — CID 157059435

IUPAC1-methyl-3-octyl-2,4-dipentylimidazol-1-ium
SMILESCCCCCCCCn1c(CCCCC)c[n+](C)c1CCCCC
InChIInChI=1S/C22H43N2/c1-5-8-11-12-13-16-19-24-21(17-14-9-6-2)20-23(4)22(24)18-15-10-7-3/h20H,5-19H2,1-4H3/q+1
InChIKeyIIVMEPRJXBZNDU-UHFFFAOYSA-N
MW335.60 g/mol
LogP6.14
Rot. Bonds15

About 1-methyl-3-octyl-2,4-dipentylimidazol-1-ium

1-methyl-3-octyl-2,4-dipentylimidazol-1-ium (PubChem CID 157059435) has the molecular formula C22H43N2+ and a molecular weight of 335.60 g/mol. Its IUPAC name is 1-methyl-3-octyl-2,4-dipentylimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-octyl-2,4-dipentylimidazol-1-ium
PubChem CID157059435
Molecular FormulaC22H43N2+
Molecular Weight335.60 g/mol
Exact Mass335.34
IUPAC Name1-methyl-3-octyl-2,4-dipentylimidazol-1-ium
SMILESCCCCCCCCn1c(CCCCC)c[n+](C)c1CCCCC
InChIInChI=1S/C22H43N2/c1-5-8-11-12-13-16-19-24-21(17-14-9-6-2)20-23(4)22(24)18-15-10-7-3/h20H,5-19H2,1-4H3/q+1
InChIKeyIIVMEPRJXBZNDU-UHFFFAOYSA-N
XLogP6.14
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.60
LogP ≤ 56.14
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-methyl-3-octyl-2,4-dipentylimidazol-1-ium?
The IUPAC name of 1-methyl-3-octyl-2,4-dipentylimidazol-1-ium (CID 157059435) is 1-methyl-3-octyl-2,4-dipentylimidazol-1-ium.
What is the SMILES notation for 1-methyl-3-octyl-2,4-dipentylimidazol-1-ium?
The canonical SMILES for 1-methyl-3-octyl-2,4-dipentylimidazol-1-ium is CCCCCCCCn1c(CCCCC)c[n+](C)c1CCCCC.
What is the InChIKey of 1-methyl-3-octyl-2,4-dipentylimidazol-1-ium?
The InChIKey is IIVMEPRJXBZNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N2/c1-5-8-11-12-13-16-19-24-21(17-14-9-6-2)20-23(4)22(24)18-15-10-7-3/h20H,5-19H2,1-4H3/q+1.
What are the key properties of 1-methyl-3-octyl-2,4-dipentylimidazol-1-ium?
1-methyl-3-octyl-2,4-dipentylimidazol-1-ium has a molecular weight of 335.60 g/mol, XLogP of 6.14, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octyl-2,4-dipentylimidazol-1-ium is sourced from PubChem (CID 157059435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).