diethyl-methyl-[2-phenyl-2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium iodide

C23H32INO5 — CID 24833138

IUPACdiethyl-methyl-[2-phenyl-2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium iodide
SMILESCC[N+](C)(CC)CC(OC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1.[I-]
InChIInChI=1S/C23H32NO5.HI/c1-7-24(3,8-2)16-21(17-12-10-9-11-13-17)29-23(25)18-14-19(26-4)22(28-6)20(15-18)27-5;/h9-15,21H,7-8,16H2,1-6H3;1H/q+1;/p-1
InChIKeyIUONSPHJTIXCEL-UHFFFAOYSA-M
MW529.42 g/mol
LogP1.10
Rot. Bonds10

About diethyl-methyl-[2-phenyl-2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium iodide

diethyl-methyl-[2-phenyl-2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium iodide (PubChem CID 24833138) has the molecular formula C23H32INO5 and a molecular weight of 529.42 g/mol. Its IUPAC name is diethyl-methyl-[2-phenyl-2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium iodide.

Molecular Properties

Compound Namediethyl-methyl-[2-phenyl-2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium iodide
PubChem CID24833138
Molecular FormulaC23H32INO5
Molecular Weight529.42 g/mol
Exact Mass529.13
IUPAC Namediethyl-methyl-[2-phenyl-2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium iodide
SMILESCC[N+](C)(CC)CC(OC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1.[I-]
InChIInChI=1S/C23H32NO5.HI/c1-7-24(3,8-2)16-21(17-12-10-9-11-13-17)29-23(25)18-14-19(26-4)22(28-6)20(15-18)27-5;/h9-15,21H,7-8,16H2,1-6H3;1H/q+1;/p-1
InChIKeyIUONSPHJTIXCEL-UHFFFAOYSA-M
XLogP1.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

diethyl-[2-(2-methoxybenzoyl)oxy-2-phenylethyl]-methylazanium
CID 24833135
(2-benzoyloxy-2-phenylethyl)-ethyl-dimethylazanium
CID 24833212
[2-oxo-1-phenyl-2-(pyridin-2-ylmethoxy)ethyl] 3,4,5-trimethoxybenzoate
CID 3038982
[isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate
CID 3478938
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013174
[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572185
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013279
1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 2731026
3-phenyl-3-[(3,4,5-trimethoxyphenyl)methoxy]propanoic acid
CID 91360158
ethyl 2-benzamido-2-(3,4,5-trimethoxyphenyl)acetate
CID 134847437
3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1401373
(2-amino-2-oxo-1-phenylethyl) 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 18135379

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-phenyl-2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium iodide?
The IUPAC name of diethyl-methyl-[2-phenyl-2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium iodide (CID 24833138) is diethyl-methyl-[2-phenyl-2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium iodide.
What is the SMILES notation for diethyl-methyl-[2-phenyl-2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium iodide?
The canonical SMILES for diethyl-methyl-[2-phenyl-2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium iodide is CC[N+](C)(CC)CC(OC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1.[I-].
What is the InChIKey of diethyl-methyl-[2-phenyl-2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium iodide?
The InChIKey is IUONSPHJTIXCEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32NO5.HI/c1-7-24(3,8-2)16-21(17-12-10-9-11-13-17)29-23(25)18-14-19(26-4)22(28-6)20(15-18)27-5;/h9-15,21H,7-8,16H2,1-6H3;1H/q+1;/p-1.
What are the key properties of diethyl-methyl-[2-phenyl-2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium iodide?
diethyl-methyl-[2-phenyl-2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium iodide has a molecular weight of 529.42 g/mol, XLogP of 1.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-phenyl-2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium iodide is sourced from PubChem (CID 24833138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).