[1-(3-methyl-2H-imidazol-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate;hydroiodide

C27H53IN2O2S — CID 173329993

IUPAC[1-(3-methyl-2H-imidazol-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate;hydroiodide
SMILESCCCCCCCCCCCCCCCCCCSCC(CN1C=CN(C)C1)OC(C)=O.I
InChIInChI=1S/C27H52N2O2S.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-32-24-27(31-26(2)30)23-29-21-20-28(3)25-29;/h20-21,27H,4-19,22-25H2,1-3H3;1H
InChIKeyTUEZAADXDSGBMY-UHFFFAOYSA-N
MW596.70 g/mol
LogP8.21
Rot. Bonds22

About [1-(3-methyl-2H-imidazol-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate;hydroiodide

[1-(3-methyl-2H-imidazol-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate;hydroiodide (PubChem CID 173329993) has the molecular formula C27H53IN2O2S and a molecular weight of 596.70 g/mol. Its IUPAC name is [1-(3-methyl-2H-imidazol-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate;hydroiodide.

Molecular Properties

Compound Name[1-(3-methyl-2H-imidazol-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate;hydroiodide
PubChem CID173329993
Molecular FormulaC27H53IN2O2S
Molecular Weight596.70 g/mol
Exact Mass596.29
IUPAC Name[1-(3-methyl-2H-imidazol-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate;hydroiodide
SMILESCCCCCCCCCCCCCCCCCCSCC(CN1C=CN(C)C1)OC(C)=O.I
InChIInChI=1S/C27H52N2O2S.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-32-24-27(31-26(2)30)23-29-21-20-28(3)25-29;/h20-21,27H,4-19,22-25H2,1-3H3;1H
InChIKeyTUEZAADXDSGBMY-UHFFFAOYSA-N
XLogP8.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-methyl-2H-imidazole acetate
CID 162278554
1-methyl-3-nonadecyl-2H-imidazole
CID 69396698
1-hexyl-3-methyl-2H-imidazole
CID 18513318
carboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole
CID 175465520
1-methyl-3-octadecyl-2H-imidazole;hydrochloride
CID 173017387
1-decyl-3-methyl-2H-imidazole;hydrofluoride
CID 174870192
1-methyl-3-octyl-2H-imidazole;hydrate
CID 172807129
dodecanoic acid;1-ethyl-3-methyl-2H-imidazole
CID 158130199
fluoromethane;1-hexyl-3-methyl-2H-imidazole
CID 174715359
1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid
CID 174775382
1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate
CID 174593258
3-(3-hexadecylsulfanyl-2-methoxypropyl)-2H-1,3-thiazole
CID 56990319

Frequently Asked Questions

What is the IUPAC name of [1-(3-methyl-2H-imidazol-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate;hydroiodide?
The IUPAC name of [1-(3-methyl-2H-imidazol-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate;hydroiodide (CID 173329993) is [1-(3-methyl-2H-imidazol-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate;hydroiodide.
What is the SMILES notation for [1-(3-methyl-2H-imidazol-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate;hydroiodide?
The canonical SMILES for [1-(3-methyl-2H-imidazol-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate;hydroiodide is CCCCCCCCCCCCCCCCCCSCC(CN1C=CN(C)C1)OC(C)=O.I.
What is the InChIKey of [1-(3-methyl-2H-imidazol-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate;hydroiodide?
The InChIKey is TUEZAADXDSGBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N2O2S.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-32-24-27(31-26(2)30)23-29-21-20-28(3)25-29;/h20-21,27H,4-19,22-25H2,1-3H3;1H.
What are the key properties of [1-(3-methyl-2H-imidazol-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate;hydroiodide?
[1-(3-methyl-2H-imidazol-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate;hydroiodide has a molecular weight of 596.70 g/mol, XLogP of 8.21, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methyl-2H-imidazol-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate;hydroiodide is sourced from PubChem (CID 173329993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).