2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium

C23H36N2O3 — CID 163323136

IUPAC2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](C)c1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C16H31N2.C7H6O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;8-6-4-2-1-3-5(6)7(9)10/h14-16H,3-13H2,1-2H3;1-4,8H,(H,9,10)/q+1;/p-1
InChIKeyMVZONOFCGUPRRQ-UHFFFAOYSA-M
MW388.55 g/mol
LogP4.69
Rot. Bonds12

About 2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium

2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium (PubChem CID 163323136) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is 2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium
PubChem CID163323136
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Name2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](C)c1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C16H31N2.C7H6O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;8-6-4-2-1-3-5(6)7(9)10/h14-16H,3-13H2,1-2H3;1-4,8H,(H,9,10)/q+1;/p-1
InChIKeyMVZONOFCGUPRRQ-UHFFFAOYSA-M
XLogP4.69
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
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-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
1-methyl-3-octylimidazol-1-ium;naphthalene;acetate
CID 161296622
heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride
CID 175093615
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite
CID 142702549
tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate
CID 175247115
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
1-decyl-3-methylimidazol-3-ium;tetradecanoate
CID 175540222

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium?
The IUPAC name of 2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium (CID 163323136) is 2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium.
What is the SMILES notation for 2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium?
The canonical SMILES for 2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium is CCCCCCCCCCCCn1cc[n+](C)c1.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium?
The InChIKey is MVZONOFCGUPRRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H31N2.C7H6O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;8-6-4-2-1-3-5(6)7(9)10/h14-16H,3-13H2,1-2H3;1-4,8H,(H,9,10)/q+1;/p-1.
What are the key properties of 2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium?
2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium has a molecular weight of 388.55 g/mol, XLogP of 4.69, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium is sourced from PubChem (CID 163323136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).