1-methyl-3-octadecylimidazol-1-ium-2-carboxylate

C23H42N2O2 — CID 152705349

IUPAC1-methyl-3-octadecylimidazol-1-ium-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1C(=O)[O-]
InChIInChI=1S/C23H42N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21-20-24(2)22(25)23(26)27/h20-21H,3-19H2,1-2H3
InChIKeyZSLJMCQGRXIUMW-UHFFFAOYSA-N
MW378.60 g/mol
LogP4.94
Rot. Bonds18

About 1-methyl-3-octadecylimidazol-1-ium-2-carboxylate

1-methyl-3-octadecylimidazol-1-ium-2-carboxylate (PubChem CID 152705349) has the molecular formula C23H42N2O2 and a molecular weight of 378.60 g/mol. Its IUPAC name is 1-methyl-3-octadecylimidazol-1-ium-2-carboxylate.

Molecular Properties

Compound Name1-methyl-3-octadecylimidazol-1-ium-2-carboxylate
PubChem CID152705349
Molecular FormulaC23H42N2O2
Molecular Weight378.60 g/mol
Exact Mass378.32
IUPAC Name1-methyl-3-octadecylimidazol-1-ium-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1C(=O)[O-]
InChIInChI=1S/C23H42N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21-20-24(2)22(25)23(26)27/h20-21H,3-19H2,1-2H3
InChIKeyZSLJMCQGRXIUMW-UHFFFAOYSA-N
XLogP4.94
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.60
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,3-didodecylimidazol-1-ium-2-carboxylate
CID 142550600
1-butyl-3-methylimidazol-3-ium-2-carboxylate;1,3-dioxan-2-one
CID 160724922
1-butyl-3-methylimidazol-3-ium-2-carboxylic acid
CID 11954670
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
2-heptadecyl-1-methyl-3-pentadecylimidazol-1-ium
CID 87807289
1-heptyl-3-methyl-2-octylimidazol-3-ium
CID 87810602
1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium
CID 87807119
2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium
CID 87806315
2-decyl-1-methyl-3-undecylimidazol-1-ium
CID 87809509
1-dodecyl-3-methyl-2-octylimidazol-3-ium
CID 87810442
1-methyl-3-nonyl-2-undecylimidazol-1-ium
CID 87809117
2-hexyl-1-methyl-3-undecylimidazol-1-ium
CID 87807929

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octadecylimidazol-1-ium-2-carboxylate?
The IUPAC name of 1-methyl-3-octadecylimidazol-1-ium-2-carboxylate (CID 152705349) is 1-methyl-3-octadecylimidazol-1-ium-2-carboxylate.
What is the SMILES notation for 1-methyl-3-octadecylimidazol-1-ium-2-carboxylate?
The canonical SMILES for 1-methyl-3-octadecylimidazol-1-ium-2-carboxylate is CCCCCCCCCCCCCCCCCCn1cc[n+](C)c1C(=O)[O-].
What is the InChIKey of 1-methyl-3-octadecylimidazol-1-ium-2-carboxylate?
The InChIKey is ZSLJMCQGRXIUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21-20-24(2)22(25)23(26)27/h20-21H,3-19H2,1-2H3.
What are the key properties of 1-methyl-3-octadecylimidazol-1-ium-2-carboxylate?
1-methyl-3-octadecylimidazol-1-ium-2-carboxylate has a molecular weight of 378.60 g/mol, XLogP of 4.94, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octadecylimidazol-1-ium-2-carboxylate is sourced from PubChem (CID 152705349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).