[2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate

C30H28NO4+ — CID 11114354

IUPAC[2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate
SMILESCC(=O)OCC(C[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)OC(C)=O
InChIInChI=1S/C30H28NO4/c1-22(32)34-21-28(35-23(2)33)20-31-29(25-14-8-4-9-15-25)18-27(24-12-6-3-7-13-24)19-30(31)26-16-10-5-11-17-26/h3-19,28H,20-21H2,1-2H3/q+1
InChIKeyHIBWUKKAUIHOTA-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.47
Rot. Bonds8

About [2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate

[2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate (PubChem CID 11114354) has the molecular formula C30H28NO4+ and a molecular weight of 466.56 g/mol. Its IUPAC name is [2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate
PubChem CID11114354
Molecular FormulaC30H28NO4+
Molecular Weight466.56 g/mol
Exact Mass466.20
IUPAC Name[2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate
SMILESCC(=O)OCC(C[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)OC(C)=O
InChIInChI=1S/C30H28NO4/c1-22(32)34-21-28(35-23(2)33)20-31-29(25-14-8-4-9-15-25)18-27(24-12-6-3-7-13-24)19-30(31)26-16-10-5-11-17-26/h3-19,28H,20-21H2,1-2H3/q+1
InChIKeyHIBWUKKAUIHOTA-UHFFFAOYSA-N
XLogP5.47
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate perchlorate
CID 11813766
2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate
CID 3657877
[2-acetyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] acetate
CID 11111678
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
[2-acetyloxy-2-(4-phenylphenyl)ethyl] acetate
CID 135063866
[2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane
CID 91318264
ethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate
CID 3801063
[(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate
CID 20598918
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
CID 71619029
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate?
The IUPAC name of [2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate (CID 11114354) is [2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate is CC(=O)OCC(C[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate?
The InChIKey is HIBWUKKAUIHOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28NO4/c1-22(32)34-21-28(35-23(2)33)20-31-29(25-14-8-4-9-15-25)18-27(24-12-6-3-7-13-24)19-30(31)26-16-10-5-11-17-26/h3-19,28H,20-21H2,1-2H3/q+1.
What are the key properties of [2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate?
[2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate has a molecular weight of 466.56 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate is sourced from PubChem (CID 11114354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).