1-decyl-2-methyl-3-octylimidazol-1-ium

C22H43N2+ — CID 87807208

IUPAC1-decyl-2-methyl-3-octylimidazol-1-ium
SMILESCCCCCCCCCC[n+]1ccn(CCCCCCCC)c1C
InChIInChI=1S/C22H43N2/c1-4-6-8-10-12-13-15-17-19-24-21-20-23(22(24)3)18-16-14-11-9-7-5-2/h20-21H,4-19H2,1-3H3/q+1
InChIKeyKRWLOZDYWNQZCC-UHFFFAOYSA-N
MW335.60 g/mol
LogP6.59
Rot. Bonds16

About 1-decyl-2-methyl-3-octylimidazol-1-ium

1-decyl-2-methyl-3-octylimidazol-1-ium (PubChem CID 87807208) has the molecular formula C22H43N2+ and a molecular weight of 335.60 g/mol. Its IUPAC name is 1-decyl-2-methyl-3-octylimidazol-1-ium.

Molecular Properties

Compound Name1-decyl-2-methyl-3-octylimidazol-1-ium
PubChem CID87807208
Molecular FormulaC22H43N2+
Molecular Weight335.60 g/mol
Exact Mass335.34
IUPAC Name1-decyl-2-methyl-3-octylimidazol-1-ium
SMILESCCCCCCCCCC[n+]1ccn(CCCCCCCC)c1C
InChIInChI=1S/C22H43N2/c1-4-6-8-10-12-13-15-17-19-24-21-20-23(22(24)3)18-16-14-11-9-7-5-2/h20-21H,4-19H2,1-3H3/q+1
InChIKeyKRWLOZDYWNQZCC-UHFFFAOYSA-N
XLogP6.59
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.60
LogP ≤ 56.59
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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Related Compounds

1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87808754
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
CID 87808265
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
2-methyl-1-nonadecyl-3-tetradecylimidazol-1-ium
CID 87896798
1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium
CID 87809654
1,3-didecyl-2-methylimidazol-1-ium iodide
CID 140989059
1-butyl-3-dodecyl-2-methylimidazol-3-ium
CID 87805298
1-butyl-2-methyl-3-pentadecylimidazol-3-ium
CID 87809259

Frequently Asked Questions

What is the IUPAC name of 1-decyl-2-methyl-3-octylimidazol-1-ium?
The IUPAC name of 1-decyl-2-methyl-3-octylimidazol-1-ium (CID 87807208) is 1-decyl-2-methyl-3-octylimidazol-1-ium.
What is the SMILES notation for 1-decyl-2-methyl-3-octylimidazol-1-ium?
The canonical SMILES for 1-decyl-2-methyl-3-octylimidazol-1-ium is CCCCCCCCCC[n+]1ccn(CCCCCCCC)c1C.
What is the InChIKey of 1-decyl-2-methyl-3-octylimidazol-1-ium?
The InChIKey is KRWLOZDYWNQZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N2/c1-4-6-8-10-12-13-15-17-19-24-21-20-23(22(24)3)18-16-14-11-9-7-5-2/h20-21H,4-19H2,1-3H3/q+1.
What are the key properties of 1-decyl-2-methyl-3-octylimidazol-1-ium?
1-decyl-2-methyl-3-octylimidazol-1-ium has a molecular weight of 335.60 g/mol, XLogP of 6.59, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-2-methyl-3-octylimidazol-1-ium is sourced from PubChem (CID 87807208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).