[1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide

C25H47IN2O3 — CID 19965800

IUPAC[1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide
SMILESCCCCCCCCCCCCCCCCOCC(Cn1cc[n+](C)c1)OC(C)=O.[I-]
InChIInChI=1S/C25H47N2O3.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-22-25(30-24(2)28)21-27-19-18-26(3)23-27;/h18-19,23,25H,4-17,20-22H2,1-3H3;1H/q+1;/p-1
InChIKeyLYJPZAGCTFYSKZ-UHFFFAOYSA-M
MW550.57 g/mol
LogP2.75
Rot. Bonds20

About [1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide

[1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide (PubChem CID 19965800) has the molecular formula C25H47IN2O3 and a molecular weight of 550.57 g/mol. Its IUPAC name is [1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide.

Molecular Properties

Compound Name[1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide
PubChem CID19965800
Molecular FormulaC25H47IN2O3
Molecular Weight550.57 g/mol
Exact Mass550.26
IUPAC Name[1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide
SMILESCCCCCCCCCCCCCCCCOCC(Cn1cc[n+](C)c1)OC(C)=O.[I-]
InChIInChI=1S/C25H47N2O3.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-22-25(30-24(2)28)21-27-19-18-26(3)23-27;/h18-19,23,25H,4-17,20-22H2,1-3H3;1H/q+1;/p-1
InChIKeyLYJPZAGCTFYSKZ-UHFFFAOYSA-M
XLogP2.75
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-acetamido-3-octadecoxypropyl] 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate
CID 11050091
1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium
CID 19965790
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-(2-heptadecylicosyl)-3-methylimidazol-3-ium
CID 24812395
2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium
CID 90091614
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-decyl-3-(nonoxymethyl)imidazol-3-ium
CID 101138570
1-decyl-3-(hexoxymethyl)imidazol-3-ium
CID 100948562
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842

Frequently Asked Questions

What is the IUPAC name of [1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide?
The IUPAC name of [1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide (CID 19965800) is [1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide.
What is the SMILES notation for [1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide?
The canonical SMILES for [1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide is CCCCCCCCCCCCCCCCOCC(Cn1cc[n+](C)c1)OC(C)=O.[I-].
What is the InChIKey of [1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide?
The InChIKey is LYJPZAGCTFYSKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H47N2O3.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-22-25(30-24(2)28)21-27-19-18-26(3)23-27;/h18-19,23,25H,4-17,20-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide?
[1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide has a molecular weight of 550.57 g/mol, XLogP of 2.75, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide is sourced from PubChem (CID 19965800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).