2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate

C24H46N2O2 — CID 172744862

IUPAC2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
SMILESCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCC)CC(=O)[O-]
InChIInChI=1S/C24H46N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-25-19-21-26(23,20-4-2)22-24(27)28/h3-22H2,1-2H3
InChIKeyJOVVBIDGFCPJEE-UHFFFAOYSA-N
MW394.64 g/mol
LogP5.25
Rot. Bonds19

About 2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate

2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate (PubChem CID 172744862) has the molecular formula C24H46N2O2 and a molecular weight of 394.64 g/mol. Its IUPAC name is 2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate.

Molecular Properties

Compound Name2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
PubChem CID172744862
Molecular FormulaC24H46N2O2
Molecular Weight394.64 g/mol
Exact Mass394.36
IUPAC Name2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
SMILESCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCC)CC(=O)[O-]
InChIInChI=1S/C24H46N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-25-19-21-26(23,20-4-2)22-24(27)28/h3-22H2,1-2H3
InChIKeyJOVVBIDGFCPJEE-UHFFFAOYSA-N
XLogP5.25
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 55.25
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_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate
CID 58782961
sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate
CID 165363739
2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
CID 154488710
2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
CID 122610917
1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate
CID 140922666
disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate
CID 174730002
3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid
CID 172742625
2-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride
CID 15651732
N-[2-[1-ethyl-2-[(E)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331601
N-[2-[1-ethyl-2-[(E)-icos-6-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331810
2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330758
2-[1-ethyl-2-[(E)-tetradec-5-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330079

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate?
The IUPAC name of 2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate (CID 172744862) is 2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate.
What is the SMILES notation for 2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate?
The canonical SMILES for 2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate is CCCCCCCCCCCCCCCCC1=NCC[N+]1(CCC)CC(=O)[O-].
What is the InChIKey of 2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate?
The InChIKey is JOVVBIDGFCPJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-25-19-21-26(23,20-4-2)22-24(27)28/h3-22H2,1-2H3.
What are the key properties of 2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate?
2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate has a molecular weight of 394.64 g/mol, XLogP of 5.25, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate is sourced from PubChem (CID 172744862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).