(2-azaniumyl-2-carboxyethyl)-diethylazanium dichloride

C7H18Cl2N2O2 — CID 10728320

IUPAC(2-azaniumyl-2-carboxyethyl)-diethylazanium dichloride
SMILESCC[NH+](CC)CC([NH3+])C(=O)O.[Cl-].[Cl-]
InChIInChI=1S/C7H16N2O2.2ClH/c1-3-9(4-2)5-6(8)7(10)11;;/h6H,3-5,8H2,1-2H3,(H,10,11);2*1H
InChIKeyOKQQLGRVHKJGSZ-UHFFFAOYSA-N
MW233.14 g/mol
LogP-8.39
Rot. Bonds5

About (2-azaniumyl-2-carboxyethyl)-diethylazanium dichloride

(2-azaniumyl-2-carboxyethyl)-diethylazanium dichloride (PubChem CID 10728320) has the molecular formula C7H18Cl2N2O2 and a molecular weight of 233.14 g/mol. Its IUPAC name is (2-azaniumyl-2-carboxyethyl)-diethylazanium dichloride.

Molecular Properties

Compound Name(2-azaniumyl-2-carboxyethyl)-diethylazanium dichloride
PubChem CID10728320
Molecular FormulaC7H18Cl2N2O2
Molecular Weight233.14 g/mol
Exact Mass232.07
IUPAC Name(2-azaniumyl-2-carboxyethyl)-diethylazanium dichloride
SMILESCC[NH+](CC)CC([NH3+])C(=O)O.[Cl-].[Cl-]
InChIInChI=1S/C7H16N2O2.2ClH/c1-3-9(4-2)5-6(8)7(10)11;;/h6H,3-5,8H2,1-2H3,(H,10,11);2*1H
InChIKeyOKQQLGRVHKJGSZ-UHFFFAOYSA-N
XLogP-8.39
TPSA69.38 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 5-8.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

(2-hydroxy-1-hydroxycarbonylethyl)azanium chloride
CID 165413536
[(1R)-2-azaniumyl-1-carboxyethyl]azanium
CID 102469878
[(1S)-1-carboxy-2-hydroxyethyl]azanium
CID 5460790
(1-carboxy-3-chlorobutyl)azanium
CID 135075357
2-azaniumyl-3-hydroxy-3-oxopropane-1-thiolate;zinc
CID 21133236
[(1S)-1-carboxy-4,4,4-trifluoro-3-(trifluoromethyl)butyl]azanium chloride
CID 11414689
[(1S)-1,3-dicarboxypropyl]azanium
CID 5147171
(3-amino-1-carboxy-3-oxopropyl)azanium
CID 5460874
[(1S)-3-bromo-1-carboxypropyl]azanium
CID 50936920
ethane;2-ethylbutanoic acid
CID 142229949
CID 87086045
CID 87086045
CID 123134376
CID 123134376

Frequently Asked Questions

What is the IUPAC name of (2-azaniumyl-2-carboxyethyl)-diethylazanium dichloride?
The IUPAC name of (2-azaniumyl-2-carboxyethyl)-diethylazanium dichloride (CID 10728320) is (2-azaniumyl-2-carboxyethyl)-diethylazanium dichloride.
What is the SMILES notation for (2-azaniumyl-2-carboxyethyl)-diethylazanium dichloride?
The canonical SMILES for (2-azaniumyl-2-carboxyethyl)-diethylazanium dichloride is CC[NH+](CC)CC([NH3+])C(=O)O.[Cl-].[Cl-].
What is the InChIKey of (2-azaniumyl-2-carboxyethyl)-diethylazanium dichloride?
The InChIKey is OKQQLGRVHKJGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2.2ClH/c1-3-9(4-2)5-6(8)7(10)11;;/h6H,3-5,8H2,1-2H3,(H,10,11);2*1H.
What are the key properties of (2-azaniumyl-2-carboxyethyl)-diethylazanium dichloride?
(2-azaniumyl-2-carboxyethyl)-diethylazanium dichloride has a molecular weight of 233.14 g/mol, XLogP of -8.39, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-azaniumyl-2-carboxyethyl)-diethylazanium dichloride is sourced from PubChem (CID 10728320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).