2-(butylcarbamoyloxy)ethyl-triethylazanium bromide

C13H29BrN2O2 — CID 24833375

IUPAC2-(butylcarbamoyloxy)ethyl-triethylazanium bromide
SMILESCCCCNC(=O)OCC[N+](CC)(CC)CC.[Br-]
InChIInChI=1S/C13H28N2O2.BrH/c1-5-9-10-14-13(16)17-12-11-15(6-2,7-3)8-4;/h5-12H2,1-4H3;1H
InChIKeyMCLLZFLZQMJZDR-UHFFFAOYSA-N
MW325.29 g/mol
LogP-0.61
Rot. Bonds9

About 2-(butylcarbamoyloxy)ethyl-triethylazanium bromide

2-(butylcarbamoyloxy)ethyl-triethylazanium bromide (PubChem CID 24833375) has the molecular formula C13H29BrN2O2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 2-(butylcarbamoyloxy)ethyl-triethylazanium bromide.

Molecular Properties

Compound Name2-(butylcarbamoyloxy)ethyl-triethylazanium bromide
PubChem CID24833375
Molecular FormulaC13H29BrN2O2
Molecular Weight325.29 g/mol
Exact Mass324.14
IUPAC Name2-(butylcarbamoyloxy)ethyl-triethylazanium bromide
SMILESCCCCNC(=O)OCC[N+](CC)(CC)CC.[Br-]
InChIInChI=1S/C13H28N2O2.BrH/c1-5-9-10-14-13(16)17-12-11-15(6-2,7-3)8-4;/h5-12H2,1-4H3;1H
InChIKeyMCLLZFLZQMJZDR-UHFFFAOYSA-N
XLogP-0.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butylcarbamoyloxy)ethyl-triethylazanium bromide?
The IUPAC name of 2-(butylcarbamoyloxy)ethyl-triethylazanium bromide (CID 24833375) is 2-(butylcarbamoyloxy)ethyl-triethylazanium bromide.
What is the SMILES notation for 2-(butylcarbamoyloxy)ethyl-triethylazanium bromide?
The canonical SMILES for 2-(butylcarbamoyloxy)ethyl-triethylazanium bromide is CCCCNC(=O)OCC[N+](CC)(CC)CC.[Br-].
What is the InChIKey of 2-(butylcarbamoyloxy)ethyl-triethylazanium bromide?
The InChIKey is MCLLZFLZQMJZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2.BrH/c1-5-9-10-14-13(16)17-12-11-15(6-2,7-3)8-4;/h5-12H2,1-4H3;1H.
What are the key properties of 2-(butylcarbamoyloxy)ethyl-triethylazanium bromide?
2-(butylcarbamoyloxy)ethyl-triethylazanium bromide has a molecular weight of 325.29 g/mol, XLogP of -0.61, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylcarbamoyloxy)ethyl-triethylazanium bromide is sourced from PubChem (CID 24833375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).