2-[3-(acetyloxymethyl)benzoyl]oxyethyl-triethylazanium

C18H28NO4+ — CID 134383371

IUPAC2-[3-(acetyloxymethyl)benzoyl]oxyethyl-triethylazanium
SMILESCC[N+](CC)(CC)CCOC(=O)c1cccc(COC(C)=O)c1
InChIInChI=1S/C18H28NO4/c1-5-19(6-2,7-3)11-12-22-18(21)17-10-8-9-16(13-17)14-23-15(4)20/h8-10,13H,5-7,11-12,14H2,1-4H3/q+1
InChIKeyLMNNHBPATKJHJK-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.78
Rot. Bonds9

About 2-[3-(acetyloxymethyl)benzoyl]oxyethyl-triethylazanium

2-[3-(acetyloxymethyl)benzoyl]oxyethyl-triethylazanium (PubChem CID 134383371) has the molecular formula C18H28NO4+ and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[3-(acetyloxymethyl)benzoyl]oxyethyl-triethylazanium.

Molecular Properties

Compound Name2-[3-(acetyloxymethyl)benzoyl]oxyethyl-triethylazanium
PubChem CID134383371
Molecular FormulaC18H28NO4+
Molecular Weight322.43 g/mol
Exact Mass322.20
IUPAC Name2-[3-(acetyloxymethyl)benzoyl]oxyethyl-triethylazanium
SMILESCC[N+](CC)(CC)CCOC(=O)c1cccc(COC(C)=O)c1
InChIInChI=1S/C18H28NO4/c1-5-19(6-2,7-3)11-12-22-18(21)17-10-8-9-16(13-17)14-23-15(4)20/h8-10,13H,5-7,11-12,14H2,1-4H3/q+1
InChIKeyLMNNHBPATKJHJK-UHFFFAOYSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-(methoxymethyl)benzoate
CID 78846700
trimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium
CID 134383316
2-(4-aminobenzoyl)oxyethyl-triethylazanium
CID 24837881
benzyl acetate;benzyl benzoate
CID 158805672
ethyl acetate;ethyl 3-butylbenzoate
CID 158218929
propyl 3-(methoxymethoxymethyl)benzoate
CID 174489069
[3-(aminomethyl)phenyl]methyl acetate
CID 147642201
3-(diethylamino)propyl 3-(carboxyoxymethyl)benzoate
CID 178081110
2-(dimethylamino)ethyl 3-ethylbenzoate
CID 70999207
2-oxopropyl 3-(methoxymethyl)benzoate
CID 55386027
propyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate
CID 82353227
[3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate
CID 170293826

Frequently Asked Questions

What is the IUPAC name of 2-[3-(acetyloxymethyl)benzoyl]oxyethyl-triethylazanium?
The IUPAC name of 2-[3-(acetyloxymethyl)benzoyl]oxyethyl-triethylazanium (CID 134383371) is 2-[3-(acetyloxymethyl)benzoyl]oxyethyl-triethylazanium.
What is the SMILES notation for 2-[3-(acetyloxymethyl)benzoyl]oxyethyl-triethylazanium?
The canonical SMILES for 2-[3-(acetyloxymethyl)benzoyl]oxyethyl-triethylazanium is CC[N+](CC)(CC)CCOC(=O)c1cccc(COC(C)=O)c1.
What is the InChIKey of 2-[3-(acetyloxymethyl)benzoyl]oxyethyl-triethylazanium?
The InChIKey is LMNNHBPATKJHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28NO4/c1-5-19(6-2,7-3)11-12-22-18(21)17-10-8-9-16(13-17)14-23-15(4)20/h8-10,13H,5-7,11-12,14H2,1-4H3/q+1.
What are the key properties of 2-[3-(acetyloxymethyl)benzoyl]oxyethyl-triethylazanium?
2-[3-(acetyloxymethyl)benzoyl]oxyethyl-triethylazanium has a molecular weight of 322.43 g/mol, XLogP of 2.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(acetyloxymethyl)benzoyl]oxyethyl-triethylazanium is sourced from PubChem (CID 134383371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).