[1-(3-methylimidazol-3-ium-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate

C27H51N2O2S+ — CID 19965731

IUPAC[1-(3-methylimidazol-3-ium-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCCCSCC(Cn1cc[n+](C)c1)OC(C)=O
InChIInChI=1S/C27H51N2O2S/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/h20-21,25,27H,4-19,22-24H2,1-3H3/q+1
InChIKeyCGBNJYJCXBFYIE-UHFFFAOYSA-N
MW467.78 g/mol
LogP7.24
Rot. Bonds22

About [1-(3-methylimidazol-3-ium-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate

[1-(3-methylimidazol-3-ium-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate (PubChem CID 19965731) has the molecular formula C27H51N2O2S+ and a molecular weight of 467.78 g/mol. Its IUPAC name is [1-(3-methylimidazol-3-ium-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(3-methylimidazol-3-ium-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate
PubChem CID19965731
Molecular FormulaC27H51N2O2S+
Molecular Weight467.78 g/mol
Exact Mass467.37
IUPAC Name[1-(3-methylimidazol-3-ium-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCCCSCC(Cn1cc[n+](C)c1)OC(C)=O
InChIInChI=1S/C27H51N2O2S/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/h20-21,25,27H,4-19,22-24H2,1-3H3/q+1
InChIKeyCGBNJYJCXBFYIE-UHFFFAOYSA-N
XLogP7.24
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.78
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [1-(3-methylimidazol-3-ium-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate?
The IUPAC name of [1-(3-methylimidazol-3-ium-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate (CID 19965731) is [1-(3-methylimidazol-3-ium-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate.
What is the SMILES notation for [1-(3-methylimidazol-3-ium-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate?
The canonical SMILES for [1-(3-methylimidazol-3-ium-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate is CCCCCCCCCCCCCCCCCCSCC(Cn1cc[n+](C)c1)OC(C)=O.
What is the InChIKey of [1-(3-methylimidazol-3-ium-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate?
The InChIKey is CGBNJYJCXBFYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N2O2S/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/h20-21,25,27H,4-19,22-24H2,1-3H3/q+1.
What are the key properties of [1-(3-methylimidazol-3-ium-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate?
[1-(3-methylimidazol-3-ium-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate has a molecular weight of 467.78 g/mol, XLogP of 7.24, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylimidazol-3-ium-1-yl)-3-octadecylsulfanylpropan-2-yl] acetate is sourced from PubChem (CID 19965731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).