2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide

C16H26BrNO2 — CID 166356566

IUPAC2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide
SMILESCCCCc1ccc(C(=O)OCC[N+](C)(C)C)cc1.[Br-]
InChIInChI=1S/C16H26NO2.BrH/c1-5-6-7-14-8-10-15(11-9-14)16(18)19-13-12-17(2,3)4;/h8-11H,5-7,12-13H2,1-4H3;1H/q+1;/p-1
InChIKeyHCPGTYDIEOHRKC-UHFFFAOYSA-M
MW344.29 g/mol
LogP-0.10
Rot. Bonds7

About 2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide

2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide (PubChem CID 166356566) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide.

Molecular Properties

Compound Name2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide
PubChem CID166356566
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC Name2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide
SMILESCCCCc1ccc(C(=O)OCC[N+](C)(C)C)cc1.[Br-]
InChIInChI=1S/C16H26NO2.BrH/c1-5-6-7-14-8-10-15(11-9-14)16(18)19-13-12-17(2,3)4;/h8-11H,5-7,12-13H2,1-4H3;1H/q+1;/p-1
InChIKeyHCPGTYDIEOHRKC-UHFFFAOYSA-M
XLogP-0.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 5-0.10
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

hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
2-hexoxyethyl 4-butylbenzoate
CID 140608518
2-octoxyethyl 4-butylbenzoate
CID 140608616
amino 4-butylbenzoate
CID 68976158
2-[4-[2-(4-butoxybenzoyl)iminoethyl]benzoyl]oxyethyl-trimethylazanium
CID 10322035
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide
CID 13037290
ethyl 4-octylbenzoate
CID 19591720
(2-ethoxy-2-oxoethyl) 4-butylbenzoate
CID 174942004

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide?
The IUPAC name of 2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide (CID 166356566) is 2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide.
What is the SMILES notation for 2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide?
The canonical SMILES for 2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide is CCCCc1ccc(C(=O)OCC[N+](C)(C)C)cc1.[Br-].
What is the InChIKey of 2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide?
The InChIKey is HCPGTYDIEOHRKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H26NO2.BrH/c1-5-6-7-14-8-10-15(11-9-14)16(18)19-13-12-17(2,3)4;/h8-11H,5-7,12-13H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide?
2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide has a molecular weight of 344.29 g/mol, XLogP of -0.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide is sourced from PubChem (CID 166356566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).