trimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium

C15H24NO2+ — CID 134383316

IUPACtrimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium
SMILESCCCc1cccc(C(=O)OCC[N+](C)(C)C)c1
InChIInChI=1S/C15H24NO2/c1-5-7-13-8-6-9-14(12-13)15(17)18-11-10-16(2,3)4/h6,8-9,12H,5,7,10-11H2,1-4H3/q+1
InChIKeyUMCNQWUHMJDSIX-UHFFFAOYSA-N
MW250.36 g/mol
LogP2.50
Rot. Bonds6

About trimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium

trimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium (PubChem CID 134383316) has the molecular formula C15H24NO2+ and a molecular weight of 250.36 g/mol. Its IUPAC name is trimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium
PubChem CID134383316
Molecular FormulaC15H24NO2+
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC Nametrimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium
SMILESCCCc1cccc(C(=O)OCC[N+](C)(C)C)c1
InChIInChI=1S/C15H24NO2/c1-5-7-13-8-6-9-14(12-13)15(17)18-11-10-16(2,3)4/h6,8-9,12H,5,7,10-11H2,1-4H3/q+1
InChIKeyUMCNQWUHMJDSIX-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-propylbenzoate
CID 12861009
propyl 3-(3-hydroxypropyl)benzoate
CID 10443536
propyl 3-(methoxymethyl)benzoate
CID 78846700
2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide
CID 166356566
(3-propoxyphenyl)-(3-propylphenyl)methanone
CID 115812256
2-decoxyethyl 3-butylbenzoate
CID 140608717
2-[3-(acetyloxymethyl)benzoyl]oxyethyl-triethylazanium
CID 134383371
2-amino-1-(3-propylphenyl)ethanone
CID 116548428
hexyl 3-(aminomethyl)benzoate
CID 61302496
2-(3-ethylphenoxy)ethyl 3-hydroxybenzoate
CID 55318473
2-(4-chlorophenoxy)ethyl 3-(methoxymethyl)benzoate
CID 55386131
2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate
CID 55386133

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium?
The IUPAC name of trimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium (CID 134383316) is trimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium.
What is the SMILES notation for trimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium?
The canonical SMILES for trimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium is CCCc1cccc(C(=O)OCC[N+](C)(C)C)c1.
What is the InChIKey of trimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium?
The InChIKey is UMCNQWUHMJDSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24NO2/c1-5-7-13-8-6-9-14(12-13)15(17)18-11-10-16(2,3)4/h6,8-9,12H,5,7,10-11H2,1-4H3/q+1.
What are the key properties of trimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium?
trimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium has a molecular weight of 250.36 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium is sourced from PubChem (CID 134383316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).