bis(2-carboxyethylazanium);bromide;chloride

C6H16BrClN2O4 — CID 158672687

IUPACbis(2-carboxyethylazanium);bromide;chloride
SMILES[Br-].[Cl-].[NH3+]CCC(=O)O.[NH3+]CCC(=O)O
InChIInChI=1S/2C3H7NO2.BrH.ClH/c2*4-2-1-3(5)6;;/h2*1-2,4H2,(H,5,6);2*1H
InChIKeyQPXNUBSEJNXNHA-UHFFFAOYSA-N
MW295.56 g/mol
LogP-8.59
Rot. Bonds4

About bis(2-carboxyethylazanium);bromide;chloride

bis(2-carboxyethylazanium);bromide;chloride (PubChem CID 158672687) has the molecular formula C6H16BrClN2O4 and a molecular weight of 295.56 g/mol. Its IUPAC name is bis(2-carboxyethylazanium);bromide;chloride.

Molecular Properties

Compound Namebis(2-carboxyethylazanium);bromide;chloride
PubChem CID158672687
Molecular FormulaC6H16BrClN2O4
Molecular Weight295.56 g/mol
Exact Mass294.00
IUPAC Namebis(2-carboxyethylazanium);bromide;chloride
SMILES[Br-].[Cl-].[NH3+]CCC(=O)O.[NH3+]CCC(=O)O
InChIInChI=1S/2C3H7NO2.BrH.ClH/c2*4-2-1-3(5)6;;/h2*1-2,4H2,(H,5,6);2*1H
InChIKeyQPXNUBSEJNXNHA-UHFFFAOYSA-N
XLogP-8.59
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.56
LogP ≤ 5-8.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bis(2-carboxyethylazanium);bromide;chloride?
The IUPAC name of bis(2-carboxyethylazanium);bromide;chloride (CID 158672687) is bis(2-carboxyethylazanium);bromide;chloride.
What is the SMILES notation for bis(2-carboxyethylazanium);bromide;chloride?
The canonical SMILES for bis(2-carboxyethylazanium);bromide;chloride is [Br-].[Cl-].[NH3+]CCC(=O)O.[NH3+]CCC(=O)O.
What is the InChIKey of bis(2-carboxyethylazanium);bromide;chloride?
The InChIKey is QPXNUBSEJNXNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H7NO2.BrH.ClH/c2*4-2-1-3(5)6;;/h2*1-2,4H2,(H,5,6);2*1H.
What are the key properties of bis(2-carboxyethylazanium);bromide;chloride?
bis(2-carboxyethylazanium);bromide;chloride has a molecular weight of 295.56 g/mol, XLogP of -8.59, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxyethylazanium);bromide;chloride is sourced from PubChem (CID 158672687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).