1,3-didodecylimidazol-1-ium-2-carboxylate

C28H52N2O2 — CID 142550600

IUPAC1,3-didodecylimidazol-1-ium-2-carboxylate
SMILESCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCC)c1C(=O)[O-]
InChIInChI=1S/C28H52N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-26-30(27(29)28(31)32)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyZOMVBGGXAFKHCC-UHFFFAOYSA-N
MW448.74 g/mol
LogP6.98
Rot. Bonds23

About 1,3-didodecylimidazol-1-ium-2-carboxylate

1,3-didodecylimidazol-1-ium-2-carboxylate (PubChem CID 142550600) has the molecular formula C28H52N2O2 and a molecular weight of 448.74 g/mol. Its IUPAC name is 1,3-didodecylimidazol-1-ium-2-carboxylate.

Molecular Properties

Compound Name1,3-didodecylimidazol-1-ium-2-carboxylate
PubChem CID142550600
Molecular FormulaC28H52N2O2
Molecular Weight448.74 g/mol
Exact Mass448.40
IUPAC Name1,3-didodecylimidazol-1-ium-2-carboxylate
SMILESCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCC)c1C(=O)[O-]
InChIInChI=1S/C28H52N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-26-30(27(29)28(31)32)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyZOMVBGGXAFKHCC-UHFFFAOYSA-N
XLogP6.98
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 56.98
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-dihexylimidazol-1-ium-2-carboxylic acid
CID 142550559
1-methyl-3-octadecylimidazol-1-ium-2-carboxylate
CID 152705349
1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide
CID 146551973
1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium
CID 90751496
1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium
CID 91388289
1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium
CID 91510858
1,3-dibutylimidazol-1-ium-2-carboxylic acid
CID 58307877
1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515

Frequently Asked Questions

What is the IUPAC name of 1,3-didodecylimidazol-1-ium-2-carboxylate?
The IUPAC name of 1,3-didodecylimidazol-1-ium-2-carboxylate (CID 142550600) is 1,3-didodecylimidazol-1-ium-2-carboxylate.
What is the SMILES notation for 1,3-didodecylimidazol-1-ium-2-carboxylate?
The canonical SMILES for 1,3-didodecylimidazol-1-ium-2-carboxylate is CCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCC)c1C(=O)[O-].
What is the InChIKey of 1,3-didodecylimidazol-1-ium-2-carboxylate?
The InChIKey is ZOMVBGGXAFKHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-26-30(27(29)28(31)32)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3.
What are the key properties of 1,3-didodecylimidazol-1-ium-2-carboxylate?
1,3-didodecylimidazol-1-ium-2-carboxylate has a molecular weight of 448.74 g/mol, XLogP of 6.98, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-didodecylimidazol-1-ium-2-carboxylate is sourced from PubChem (CID 142550600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).