2-(2-bromopropanoyloxy)ethyl-diethylazanium

C9H19BrNO2+ — CID 162508892

IUPAC2-(2-bromopropanoyloxy)ethyl-diethylazanium
SMILESCC[NH+](CC)CCOC(=O)C(C)Br
InChIInChI=1S/C9H18BrNO2/c1-4-11(5-2)6-7-13-9(12)8(3)10/h8H,4-7H2,1-3H3/p+1
InChIKeyUSSUCHWLLXRBJV-UHFFFAOYSA-O
MW253.16 g/mol
LogP0.24
Rot. Bonds6

About 2-(2-bromopropanoyloxy)ethyl-diethylazanium

2-(2-bromopropanoyloxy)ethyl-diethylazanium (PubChem CID 162508892) has the molecular formula C9H19BrNO2+ and a molecular weight of 253.16 g/mol. Its IUPAC name is 2-(2-bromopropanoyloxy)ethyl-diethylazanium.

Molecular Properties

Compound Name2-(2-bromopropanoyloxy)ethyl-diethylazanium
PubChem CID162508892
Molecular FormulaC9H19BrNO2+
Molecular Weight253.16 g/mol
Exact Mass252.06
IUPAC Name2-(2-bromopropanoyloxy)ethyl-diethylazanium
SMILESCC[NH+](CC)CCOC(=O)C(C)Br
InChIInChI=1S/C9H18BrNO2/c1-4-11(5-2)6-7-13-9(12)8(3)10/h8H,4-7H2,1-3H3/p+1
InChIKeyUSSUCHWLLXRBJV-UHFFFAOYSA-O
XLogP0.24
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.16
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopropanoyloxy)ethyl-diethylazanium?
The IUPAC name of 2-(2-bromopropanoyloxy)ethyl-diethylazanium (CID 162508892) is 2-(2-bromopropanoyloxy)ethyl-diethylazanium.
What is the SMILES notation for 2-(2-bromopropanoyloxy)ethyl-diethylazanium?
The canonical SMILES for 2-(2-bromopropanoyloxy)ethyl-diethylazanium is CC[NH+](CC)CCOC(=O)C(C)Br.
What is the InChIKey of 2-(2-bromopropanoyloxy)ethyl-diethylazanium?
The InChIKey is USSUCHWLLXRBJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18BrNO2/c1-4-11(5-2)6-7-13-9(12)8(3)10/h8H,4-7H2,1-3H3/p+1.
What are the key properties of 2-(2-bromopropanoyloxy)ethyl-diethylazanium?
2-(2-bromopropanoyloxy)ethyl-diethylazanium has a molecular weight of 253.16 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopropanoyloxy)ethyl-diethylazanium is sourced from PubChem (CID 162508892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).