2-carboxyethyl-[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]azanium dichloride

C12H20Cl2NO8- — CID 21446185

IUPAC2-carboxyethyl-[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]azanium dichloride
SMILESCC(=O)OCC(COC(=O)C[NH2+]CCC(=O)O)OC(C)=O.[Cl-].[Cl-]
InChIInChI=1S/C12H19NO8.2ClH/c1-8(14)19-6-10(21-9(2)15)7-20-12(18)5-13-4-3-11(16)17;;/h10,13H,3-7H2,1-2H3,(H,16,17);2*1H/p-1
InChIKeyPZLQEHRRFMUCLU-UHFFFAOYSA-M
MW377.20 g/mol
LogP-7.93
Rot. Bonds10

About 2-carboxyethyl-[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]azanium dichloride

2-carboxyethyl-[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]azanium dichloride (PubChem CID 21446185) has the molecular formula C12H20Cl2NO8- and a molecular weight of 377.20 g/mol. Its IUPAC name is 2-carboxyethyl-[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]azanium dichloride.

Molecular Properties

Compound Name2-carboxyethyl-[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]azanium dichloride
PubChem CID21446185
Molecular FormulaC12H20Cl2NO8-
Molecular Weight377.20 g/mol
Exact Mass376.06
IUPAC Name2-carboxyethyl-[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]azanium dichloride
SMILESCC(=O)OCC(COC(=O)C[NH2+]CCC(=O)O)OC(C)=O.[Cl-].[Cl-]
InChIInChI=1S/C12H19NO8.2ClH/c1-8(14)19-6-10(21-9(2)15)7-20-12(18)5-13-4-3-11(16)17;;/h10,13H,3-7H2,1-2H3,(H,16,17);2*1H/p-1
InChIKeyPZLQEHRRFMUCLU-UHFFFAOYSA-M
XLogP-7.93
TPSA132.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.20
LogP ≤ 5-7.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(2-hydroxy-3-methoxypropylamino)acetate
CID 21922545
3-(Carboxymethylamino)-4-(2,3-dimethoxypropoxy)-4-oxobutanoic acid
CID 59863122
3-[2-(2-Methoxyethoxy)ethylamino]propanoic acid
CID 61850021
Ethyl ((R)-2-hydroxy-3-methoxy-propylamino)-acetate
CID 86585671
ethyl 2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]acetate
CID 91468988
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propanoic acid
CID 122700607
3-[2-[2-(2-Oxopropylamino)ethoxy]ethoxy]propanoic acid
CID 175416562
3-[2-[2-[2-[2-(2-Ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]propanoic acid
CID 177240007
3-[[2-(2,3-Diacetyloxypropoxy)-2-oxoethyl]amino]propanoic acid
CID 21446186
Ethyl 2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]acetate
CID 54937780
Ethyl 2-[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]acetate
CID 54937895
Methyl 2-[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]acetate
CID 60902671

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]azanium dichloride?
The IUPAC name of 2-carboxyethyl-[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]azanium dichloride (CID 21446185) is 2-carboxyethyl-[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]azanium dichloride.
What is the SMILES notation for 2-carboxyethyl-[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]azanium dichloride?
The canonical SMILES for 2-carboxyethyl-[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]azanium dichloride is CC(=O)OCC(COC(=O)C[NH2+]CCC(=O)O)OC(C)=O.[Cl-].[Cl-].
What is the InChIKey of 2-carboxyethyl-[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]azanium dichloride?
The InChIKey is PZLQEHRRFMUCLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19NO8.2ClH/c1-8(14)19-6-10(21-9(2)15)7-20-12(18)5-13-4-3-11(16)17;;/h10,13H,3-7H2,1-2H3,(H,16,17);2*1H/p-1.
What are the key properties of 2-carboxyethyl-[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]azanium dichloride?
2-carboxyethyl-[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]azanium dichloride has a molecular weight of 377.20 g/mol, XLogP of -7.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-[2-(2,3-diacetyloxypropoxy)-2-oxoethyl]azanium dichloride is sourced from PubChem (CID 21446185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).