1-dodecyl-3-methyl-2-octylimidazol-3-ium

C24H47N2+ — CID 87810442

IUPAC1-dodecyl-3-methyl-2-octylimidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](C)c1CCCCCCCC
InChIInChI=1S/C24H47N2/c1-4-6-8-10-12-13-14-15-17-19-21-26-23-22-25(3)24(26)20-18-16-11-9-7-5-2/h22-23H,4-21H2,1-3H3/q+1
InChIKeyOTIMNRNCYPDKGY-UHFFFAOYSA-N
MW363.65 g/mol
LogP7.14
Rot. Bonds18

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

1-dodecyl-3-methyl-2-octylimidazol-3-ium (PubChem CID 87810442) has the molecular formula C24H47N2+ and a molecular weight of 363.65 g/mol. Its IUPAC name is 1-dodecyl-3-methyl-2-octylimidazol-3-ium.

Molecular Properties

Compound Name1-dodecyl-3-methyl-2-octylimidazol-3-ium
PubChem CID87810442
Molecular FormulaC24H47N2+
Molecular Weight363.65 g/mol
Exact Mass363.37
IUPAC Name1-dodecyl-3-methyl-2-octylimidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](C)c1CCCCCCCC
InChIInChI=1S/C24H47N2/c1-4-6-8-10-12-13-14-15-17-19-21-26-23-22-25(3)24(26)20-18-16-11-9-7-5-2/h22-23H,4-21H2,1-3H3/q+1
InChIKeyOTIMNRNCYPDKGY-UHFFFAOYSA-N
XLogP7.14
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 ≤ 57.14
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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Related Compounds

1-heptyl-3-methyl-2-octylimidazol-3-ium
CID 87810602
1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium
CID 87807119
2-decyl-1-methyl-3-undecylimidazol-1-ium
CID 87809509
2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium
CID 87806315
1-methyl-3-nonyl-2-undecylimidazol-1-ium
CID 87809117
2-heptadecyl-1-methyl-3-pentadecylimidazol-1-ium
CID 87807289
2-hexyl-1-methyl-3-undecylimidazol-1-ium
CID 87807929
2-decyl-1-hexadecyl-3-methylimidazol-3-ium
CID 87806952
1-methyl-3-octyl-2-undecylimidazol-1-ium
CID 87895741
1,2-dihexyl-3-methylimidazol-3-ium chloride
CID 175553406
1-methyl-3-pentyl-2-propylimidazol-1-ium
CID 87808273
2-dodecyl-1-ethyl-3-methylimidazol-3-ium
CID 87896582

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-methyl-2-octylimidazol-3-ium?
The IUPAC name of 1-dodecyl-3-methyl-2-octylimidazol-3-ium (CID 87810442) is 1-dodecyl-3-methyl-2-octylimidazol-3-ium.
What is the SMILES notation for 1-dodecyl-3-methyl-2-octylimidazol-3-ium?
The canonical SMILES for 1-dodecyl-3-methyl-2-octylimidazol-3-ium is CCCCCCCCCCCCn1cc[n+](C)c1CCCCCCCC.
What is the InChIKey of 1-dodecyl-3-methyl-2-octylimidazol-3-ium?
The InChIKey is OTIMNRNCYPDKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N2/c1-4-6-8-10-12-13-14-15-17-19-21-26-23-22-25(3)24(26)20-18-16-11-9-7-5-2/h22-23H,4-21H2,1-3H3/q+1.
What are the key properties of 1-dodecyl-3-methyl-2-octylimidazol-3-ium?
1-dodecyl-3-methyl-2-octylimidazol-3-ium has a molecular weight of 363.65 g/mol, XLogP of 7.14, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-methyl-2-octylimidazol-3-ium is sourced from PubChem (CID 87810442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).