2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate

C24H41N2O4+ — CID 89309994

IUPAC2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CCn1cc[n+](CCCCCCCCCCCC)c1
InChIInChI=1S/C24H41N2O4/c1-4-5-6-7-8-9-10-11-12-13-15-25-17-18-26(21-25)16-14-23(27)29-19-20-30-24(28)22(2)3/h17-18,21H,2,4-16,19-20H2,1,3H3/q+1
InChIKeyOSXBZAFKICQUSF-UHFFFAOYSA-N
MW421.60 g/mol
LogP4.75
Rot. Bonds18

About 2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate

2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 89309994) has the molecular formula C24H41N2O4+ and a molecular weight of 421.60 g/mol. Its IUPAC name is 2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID89309994
Molecular FormulaC24H41N2O4+
Molecular Weight421.60 g/mol
Exact Mass421.31
IUPAC Name2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CCn1cc[n+](CCCCCCCCCCCC)c1
InChIInChI=1S/C24H41N2O4/c1-4-5-6-7-8-9-10-11-12-13-15-25-17-18-26(21-25)16-14-23(27)29-19-20-30-24(28)22(2)3/h17-18,21H,2,4-16,19-20H2,1,3H3/q+1
InChIKeyOSXBZAFKICQUSF-UHFFFAOYSA-N
XLogP4.75
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.60
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide
CID 90046870
2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 159918229
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1,3-dioctylimidazol-1-ium acetate
CID 142550854
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate (CID 89309994) is 2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)CCn1cc[n+](CCCCCCCCCCCC)c1.
What is the InChIKey of 2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is OSXBZAFKICQUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N2O4/c1-4-5-6-7-8-9-10-11-12-13-15-25-17-18-26(21-25)16-14-23(27)29-19-20-30-24(28)22(2)3/h17-18,21H,2,4-16,19-20H2,1,3H3/q+1.
What are the key properties of 2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate?
2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 421.60 g/mol, XLogP of 4.75, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89309994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).