trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium

C15H24NO2+ — CID 54262739

IUPACtrimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium
SMILESCCC(C[N+](C)(C)C)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C15H24NO2/c1-6-14(11-16(3,4)5)18-15(17)13-9-7-12(2)8-10-13/h7-10,14H,6,11H2,1-5H3/q+1
InChIKeyKSEPIJZMRBEJHC-UHFFFAOYSA-N
MW250.36 g/mol
LogP2.64
Rot. Bonds5

About trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium

trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium (PubChem CID 54262739) has the molecular formula C15H24NO2+ and a molecular weight of 250.36 g/mol. Its IUPAC name is trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium
PubChem CID54262739
Molecular FormulaC15H24NO2+
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC Nametrimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium
SMILESCCC(C[N+](C)(C)C)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C15H24NO2/c1-6-14(11-16(3,4)5)18-15(17)13-9-7-12(2)8-10-13/h7-10,14H,6,11H2,1-5H3/q+1
InChIKeyKSEPIJZMRBEJHC-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.64
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

1,3-dihydroxypropan-2-yl 4-methylbenzoate
CID 66621527
1-chloropropyl 4-methylbenzoate
CID 101290044
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
pentan-3-yl 4-acetylbenzoate
CID 90396441
(2-benzoyloxy-3-chloropropyl)-trimethylazanium
CID 14275925
2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid
CID 169173858
[1-methoxyimino-1-(4-methylbenzoyl)oxypentan-3-yl] 4-methylbenzoate
CID 175038285
2-[(4-methylbenzoyl)amino]ethanesulfonate;2-(4-methylpiperazin-1-yl)ethyl 4-methylbenzoate;trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium
CID 54262737
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
pentan-3-yl 4-nitrobenzoate
CID 91720901
1-hydroxybutan-2-yl 4-hydroxybenzoate
CID 175013058

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium?
The IUPAC name of trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium (CID 54262739) is trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium.
What is the SMILES notation for trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium?
The canonical SMILES for trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium is CCC(C[N+](C)(C)C)OC(=O)c1ccc(C)cc1.
What is the InChIKey of trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium?
The InChIKey is KSEPIJZMRBEJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24NO2/c1-6-14(11-16(3,4)5)18-15(17)13-9-7-12(2)8-10-13/h7-10,14H,6,11H2,1-5H3/q+1.
What are the key properties of trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium?
trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium has a molecular weight of 250.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium is sourced from PubChem (CID 54262739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).