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

C30H28ClNO8 — CID 11813766

IUPAC[2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate perchlorate
SMILESCC(=O)OCC(C[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)OC(C)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C30H28NO4.ClHO4/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;2-1(3,4)5/h3-19,28H,20-21H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyLIGDEKOJQYZJPP-UHFFFAOYSA-M
MW566.01 g/mol
LogP0.71
Rot. Bonds8

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

[2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate perchlorate (PubChem CID 11813766) has the molecular formula C30H28ClNO8 and a molecular weight of 566.01 g/mol. Its IUPAC name is [2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate perchlorate.

Molecular Properties

Compound Name[2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate perchlorate
PubChem CID11813766
Molecular FormulaC30H28ClNO8
Molecular Weight566.01 g/mol
Exact Mass565.15
IUPAC Name[2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate perchlorate
SMILESCC(=O)OCC(C[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)OC(C)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C30H28NO4.ClHO4/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;2-1(3,4)5/h3-19,28H,20-21H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyLIGDEKOJQYZJPP-UHFFFAOYSA-M
XLogP0.71
TPSA148.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.01
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
CID 11114354
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
4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate
CID 13185032
[(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate
CID 20598918
4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
CID 11721174
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate perchlorate?
The IUPAC name of [2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate perchlorate (CID 11813766) is [2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate perchlorate.
What is the SMILES notation for [2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate perchlorate?
The canonical SMILES for [2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate perchlorate is CC(=O)OCC(C[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)OC(C)=O.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate perchlorate?
The InChIKey is LIGDEKOJQYZJPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28NO4.ClHO4/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;2-1(3,4)5/h3-19,28H,20-21H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate perchlorate?
[2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate perchlorate has a molecular weight of 566.01 g/mol, XLogP of 0.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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 perchlorate is sourced from PubChem (CID 11813766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).