[2-(2-butylbenzoyl)oxy-3-carboxypropyl]-trimethylazanium

C18H28NO4+ — CID 22161370

IUPAC[2-(2-butylbenzoyl)oxy-3-carboxypropyl]-trimethylazanium
SMILESCCCCc1ccccc1C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C18H27NO4/c1-5-6-9-14-10-7-8-11-16(14)18(22)23-15(12-17(20)21)13-19(2,3)4/h7-8,10-11,15H,5-6,9,12-13H2,1-4H3/p+1
InChIKeyUHHFITIRFYBTRK-UHFFFAOYSA-O
MW322.42 g/mol
LogP2.74
Rot. Bonds9

About [2-(2-butylbenzoyl)oxy-3-carboxypropyl]-trimethylazanium

[2-(2-butylbenzoyl)oxy-3-carboxypropyl]-trimethylazanium (PubChem CID 22161370) has the molecular formula C18H28NO4+ and a molecular weight of 322.42 g/mol. Its IUPAC name is [2-(2-butylbenzoyl)oxy-3-carboxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[2-(2-butylbenzoyl)oxy-3-carboxypropyl]-trimethylazanium
PubChem CID22161370
Molecular FormulaC18H28NO4+
Molecular Weight322.42 g/mol
Exact Mass322.20
IUPAC Name[2-(2-butylbenzoyl)oxy-3-carboxypropyl]-trimethylazanium
SMILESCCCCc1ccccc1C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C18H27NO4/c1-5-6-9-14-10-7-8-11-16(14)18(22)23-15(12-17(20)21)13-19(2,3)4/h7-8,10-11,15H,5-6,9,12-13H2,1-4H3/p+1
InChIKeyUHHFITIRFYBTRK-UHFFFAOYSA-O
XLogP2.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium
CID 3035899
bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
phenyl 2-butylbenzoate
CID 22439993
azane;2-butylbenzoic acid
CID 174819524
[3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
CID 156962922
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
butan-2-yl 2-butylbenzenecarboperoxoate
CID 157231967
3-(2-methoxybenzoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 67858828
2-docosylbenzenecarboperoxoic acid
CID 90868590
(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437

Frequently Asked Questions

What is the IUPAC name of [2-(2-butylbenzoyl)oxy-3-carboxypropyl]-trimethylazanium?
The IUPAC name of [2-(2-butylbenzoyl)oxy-3-carboxypropyl]-trimethylazanium (CID 22161370) is [2-(2-butylbenzoyl)oxy-3-carboxypropyl]-trimethylazanium.
What is the SMILES notation for [2-(2-butylbenzoyl)oxy-3-carboxypropyl]-trimethylazanium?
The canonical SMILES for [2-(2-butylbenzoyl)oxy-3-carboxypropyl]-trimethylazanium is CCCCc1ccccc1C(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [2-(2-butylbenzoyl)oxy-3-carboxypropyl]-trimethylazanium?
The InChIKey is UHHFITIRFYBTRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27NO4/c1-5-6-9-14-10-7-8-11-16(14)18(22)23-15(12-17(20)21)13-19(2,3)4/h7-8,10-11,15H,5-6,9,12-13H2,1-4H3/p+1.
What are the key properties of [2-(2-butylbenzoyl)oxy-3-carboxypropyl]-trimethylazanium?
[2-(2-butylbenzoyl)oxy-3-carboxypropyl]-trimethylazanium has a molecular weight of 322.42 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-butylbenzoyl)oxy-3-carboxypropyl]-trimethylazanium is sourced from PubChem (CID 22161370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).