(2-amino-2-oxoethyl)-(2-bromoethyl)-dimethylazanium iodide

C6H14BrIN2O — CID 21465022

IUPAC(2-amino-2-oxoethyl)-(2-bromoethyl)-dimethylazanium iodide
SMILESC[N+](C)(CCBr)CC(N)=O.[I-]
InChIInChI=1S/C6H13BrN2O.HI/c1-9(2,4-3-7)5-6(8)10;/h3-5H2,1-2H3,(H-,8,10);1H
InChIKeyXASHTPHBTUWECO-UHFFFAOYSA-N
MW337.00 g/mol
LogP-3.05
Rot. Bonds4

About (2-amino-2-oxoethyl)-(2-bromoethyl)-dimethylazanium iodide

(2-amino-2-oxoethyl)-(2-bromoethyl)-dimethylazanium iodide (PubChem CID 21465022) has the molecular formula C6H14BrIN2O and a molecular weight of 337.00 g/mol. Its IUPAC name is (2-amino-2-oxoethyl)-(2-bromoethyl)-dimethylazanium iodide.

Molecular Properties

Compound Name(2-amino-2-oxoethyl)-(2-bromoethyl)-dimethylazanium iodide
PubChem CID21465022
Molecular FormulaC6H14BrIN2O
Molecular Weight337.00 g/mol
Exact Mass335.93
IUPAC Name(2-amino-2-oxoethyl)-(2-bromoethyl)-dimethylazanium iodide
SMILESC[N+](C)(CCBr)CC(N)=O.[I-]
InChIInChI=1S/C6H13BrN2O.HI/c1-9(2,4-3-7)5-6(8)10;/h3-5H2,1-2H3,(H-,8,10);1H
InChIKeyXASHTPHBTUWECO-UHFFFAOYSA-N
XLogP-3.05
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.00
LogP ≤ 5-3.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-amino-2-oxoethyl)-(2-bromoethyl)-dimethylazanium iodide?
The IUPAC name of (2-amino-2-oxoethyl)-(2-bromoethyl)-dimethylazanium iodide (CID 21465022) is (2-amino-2-oxoethyl)-(2-bromoethyl)-dimethylazanium iodide.
What is the SMILES notation for (2-amino-2-oxoethyl)-(2-bromoethyl)-dimethylazanium iodide?
The canonical SMILES for (2-amino-2-oxoethyl)-(2-bromoethyl)-dimethylazanium iodide is C[N+](C)(CCBr)CC(N)=O.[I-].
What is the InChIKey of (2-amino-2-oxoethyl)-(2-bromoethyl)-dimethylazanium iodide?
The InChIKey is XASHTPHBTUWECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrN2O.HI/c1-9(2,4-3-7)5-6(8)10;/h3-5H2,1-2H3,(H-,8,10);1H.
What are the key properties of (2-amino-2-oxoethyl)-(2-bromoethyl)-dimethylazanium iodide?
(2-amino-2-oxoethyl)-(2-bromoethyl)-dimethylazanium iodide has a molecular weight of 337.00 g/mol, XLogP of -3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl)-(2-bromoethyl)-dimethylazanium iodide is sourced from PubChem (CID 21465022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).