2-decyl-1-octyl-3-propylimidazol-3-ium

C24H47N2+ — CID 87808677

IUPAC2-decyl-1-octyl-3-propylimidazol-3-ium
SMILESCCCCCCCCCCc1n(CCCCCCCC)cc[n+]1CCC
InChIInChI=1S/C24H47N2/c1-4-7-9-11-13-14-15-17-19-24-25(20-6-3)22-23-26(24)21-18-16-12-10-8-5-2/h22-23H,4-21H2,1-3H3/q+1
InChIKeyIKLGSROMNHUQMV-UHFFFAOYSA-N
MW363.65 g/mol
LogP7.23
Rot. Bonds18

About 2-decyl-1-octyl-3-propylimidazol-3-ium

2-decyl-1-octyl-3-propylimidazol-3-ium (PubChem CID 87808677) has the molecular formula C24H47N2+ and a molecular weight of 363.65 g/mol. Its IUPAC name is 2-decyl-1-octyl-3-propylimidazol-3-ium.

Molecular Properties

Compound Name2-decyl-1-octyl-3-propylimidazol-3-ium
PubChem CID87808677
Molecular FormulaC24H47N2+
Molecular Weight363.65 g/mol
Exact Mass363.37
IUPAC Name2-decyl-1-octyl-3-propylimidazol-3-ium
SMILESCCCCCCCCCCc1n(CCCCCCCC)cc[n+]1CCC
InChIInChI=1S/C24H47N2/c1-4-7-9-11-13-14-15-17-19-24-25(20-6-3)22-23-26(24)21-18-16-12-10-8-5-2/h22-23H,4-21H2,1-3H3/q+1
InChIKeyIKLGSROMNHUQMV-UHFFFAOYSA-N
XLogP7.23
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.65
LogP ≤ 57.23
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-propyl-3-tetradecyl-2-tridecylimidazol-1-ium
CID 87809197
1-propyl-3-tridecyl-2-undecylimidazol-1-ium
CID 87805373
2-heptadecyl-1-nonyl-3-propylimidazol-3-ium
CID 87811296
1-butyl-2-hexadecyl-3-propylimidazol-3-ium
CID 87808766
2-butyl-1-propyl-3-undecylimidazol-1-ium
CID 87805434
2-decyl-1-heptyl-3-undecylimidazol-1-ium
CID 87808569
1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium
CID 87808985
1-decyl-2-octadecyl-3-tetradecylimidazol-3-ium
CID 87806743
1-heptadecyl-3-hexyl-2-octadecylimidazol-1-ium
CID 87807915
2-decyl-1-dodecyl-3-octadecylimidazol-3-ium
CID 87806188
1,2-dipentyl-3-undecylimidazol-1-ium
CID 87808372
1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium
CID 87896150

Frequently Asked Questions

What is the IUPAC name of 2-decyl-1-octyl-3-propylimidazol-3-ium?
The IUPAC name of 2-decyl-1-octyl-3-propylimidazol-3-ium (CID 87808677) is 2-decyl-1-octyl-3-propylimidazol-3-ium.
What is the SMILES notation for 2-decyl-1-octyl-3-propylimidazol-3-ium?
The canonical SMILES for 2-decyl-1-octyl-3-propylimidazol-3-ium is CCCCCCCCCCc1n(CCCCCCCC)cc[n+]1CCC.
What is the InChIKey of 2-decyl-1-octyl-3-propylimidazol-3-ium?
The InChIKey is IKLGSROMNHUQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N2/c1-4-7-9-11-13-14-15-17-19-24-25(20-6-3)22-23-26(24)21-18-16-12-10-8-5-2/h22-23H,4-21H2,1-3H3/q+1.
What are the key properties of 2-decyl-1-octyl-3-propylimidazol-3-ium?
2-decyl-1-octyl-3-propylimidazol-3-ium has a molecular weight of 363.65 g/mol, XLogP of 7.23, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-1-octyl-3-propylimidazol-3-ium is sourced from PubChem (CID 87808677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).