bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium

C12H17N2O6+ — CID 20740628

IUPACbis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium
SMILESO=C(O)CC[NH+](CCC(=O)O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H16N2O6/c15-9-1-2-10(16)14(9)8-7-13(5-3-11(17)18)6-4-12(19)20/h1-2H,3-8H2,(H,17,18)(H,19,20)/p+1
InChIKeyLVXYEQQFMTUMLX-UHFFFAOYSA-O
MW285.28 g/mol
LogP-2.25
Rot. Bonds9

About bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium

bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium (PubChem CID 20740628) has the molecular formula C12H17N2O6+ and a molecular weight of 285.28 g/mol. Its IUPAC name is bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium.

Molecular Properties

Compound Namebis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium
PubChem CID20740628
Molecular FormulaC12H17N2O6+
Molecular Weight285.28 g/mol
Exact Mass285.11
IUPAC Namebis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium
SMILESO=C(O)CC[NH+](CCC(=O)O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H16N2O6/c15-9-1-2-10(16)14(9)8-7-13(5-3-11(17)18)6-4-12(19)20/h1-2H,3-8H2,(H,17,18)(H,19,20)/p+1
InChIKeyLVXYEQQFMTUMLX-UHFFFAOYSA-O
XLogP-2.25
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-2.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium?
The IUPAC name of bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium (CID 20740628) is bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium.
What is the SMILES notation for bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium?
The canonical SMILES for bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium is O=C(O)CC[NH+](CCC(=O)O)CCN1C(=O)C=CC1=O.
What is the InChIKey of bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium?
The InChIKey is LVXYEQQFMTUMLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N2O6/c15-9-1-2-10(16)14(9)8-7-13(5-3-11(17)18)6-4-12(19)20/h1-2H,3-8H2,(H,17,18)(H,19,20)/p+1.
What are the key properties of bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium?
bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium has a molecular weight of 285.28 g/mol, XLogP of -2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxyethyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]azanium is sourced from PubChem (CID 20740628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).