bis(2-hydroxyethyl)azanium;(Z)-but-2-enedioate

C8H14NO6- — CID 139597808

IUPACbis(2-hydroxyethyl)azanium;(Z)-but-2-enedioate
SMILESO=C([O-])/C=C\C(=O)[O-].OCC[NH2+]CCO
InChIInChI=1S/C4H11NO2.C4H4O4/c6-3-1-5-2-4-7;5-3(6)1-2-4(7)8/h5-7H,1-4H2;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1-
InChIKeyXFPBYAYVIIVRTQ-BTJKTKAUSA-M
MW220.20 g/mol
LogP-5.42
Rot. Bonds6

About bis(2-hydroxyethyl)azanium;(Z)-but-2-enedioate

bis(2-hydroxyethyl)azanium;(Z)-but-2-enedioate (PubChem CID 139597808) has the molecular formula C8H14NO6- and a molecular weight of 220.20 g/mol. Its IUPAC name is bis(2-hydroxyethyl)azanium;(Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)azanium;(Z)-but-2-enedioate
PubChem CID139597808
Molecular FormulaC8H14NO6-
Molecular Weight220.20 g/mol
Exact Mass220.08
IUPAC Namebis(2-hydroxyethyl)azanium;(Z)-but-2-enedioate
SMILESO=C([O-])/C=C\C(=O)[O-].OCC[NH2+]CCO
InChIInChI=1S/C4H11NO2.C4H4O4/c6-3-1-5-2-4-7;5-3(6)1-2-4(7)8/h5-7H,1-4H2;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1-
InChIKeyXFPBYAYVIIVRTQ-BTJKTKAUSA-M
XLogP-5.42
TPSA137.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 5-5.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)azanium;(Z)-but-2-enedioate?
The IUPAC name of bis(2-hydroxyethyl)azanium;(Z)-but-2-enedioate (CID 139597808) is bis(2-hydroxyethyl)azanium;(Z)-but-2-enedioate.
What is the SMILES notation for bis(2-hydroxyethyl)azanium;(Z)-but-2-enedioate?
The canonical SMILES for bis(2-hydroxyethyl)azanium;(Z)-but-2-enedioate is O=C([O-])/C=C\C(=O)[O-].OCC[NH2+]CCO.
What is the InChIKey of bis(2-hydroxyethyl)azanium;(Z)-but-2-enedioate?
The InChIKey is XFPBYAYVIIVRTQ-BTJKTKAUSA-M. The full InChI is InChI=1S/C4H11NO2.C4H4O4/c6-3-1-5-2-4-7;5-3(6)1-2-4(7)8/h5-7H,1-4H2;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1-.
What are the key properties of bis(2-hydroxyethyl)azanium;(Z)-but-2-enedioate?
bis(2-hydroxyethyl)azanium;(Z)-but-2-enedioate has a molecular weight of 220.20 g/mol, XLogP of -5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)azanium;(Z)-but-2-enedioate is sourced from PubChem (CID 139597808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).