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

C12H26N2O8 — CID 87904222

IUPACbis(bis(2-hydroxyethyl)azanium);(Z)-but-2-enedioate
SMILESO=C([O-])/C=C\C(=O)[O-].OCC[NH2+]CCO.OCC[NH2+]CCO
InChIInChI=1S/2C4H11NO2.C4H4O4/c2*6-3-1-5-2-4-7;5-3(6)1-2-4(7)8/h2*5-7H,1-4H2;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyCZCSZYQOXXARTB-KSBRXOFISA-N
MW326.35 g/mol
LogP-7.89
Rot. Bonds10

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

bis(bis(2-hydroxyethyl)azanium);(Z)-but-2-enedioate (PubChem CID 87904222) has the molecular formula C12H26N2O8 and a molecular weight of 326.35 g/mol. Its IUPAC name is bis(bis(2-hydroxyethyl)azanium);(Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(bis(2-hydroxyethyl)azanium);(Z)-but-2-enedioate
PubChem CID87904222
Molecular FormulaC12H26N2O8
Molecular Weight326.35 g/mol
Exact Mass326.17
IUPAC Namebis(bis(2-hydroxyethyl)azanium);(Z)-but-2-enedioate
SMILESO=C([O-])/C=C\C(=O)[O-].OCC[NH2+]CCO.OCC[NH2+]CCO
InChIInChI=1S/2C4H11NO2.C4H4O4/c2*6-3-1-5-2-4-7;5-3(6)1-2-4(7)8/h2*5-7H,1-4H2;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyCZCSZYQOXXARTB-KSBRXOFISA-N
XLogP-7.89
TPSA194.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.35
LogP ≤ 5-7.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(bis(2-hydroxyethyl)azanium);(Z)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(bis(2-hydroxyethyl)azanium);(Z)-but-2-enedioate?
The IUPAC name of bis(bis(2-hydroxyethyl)azanium);(Z)-but-2-enedioate (CID 87904222) is bis(bis(2-hydroxyethyl)azanium);(Z)-but-2-enedioate.
What is the SMILES notation for bis(bis(2-hydroxyethyl)azanium);(Z)-but-2-enedioate?
The canonical SMILES for bis(bis(2-hydroxyethyl)azanium);(Z)-but-2-enedioate is O=C([O-])/C=C\C(=O)[O-].OCC[NH2+]CCO.OCC[NH2+]CCO.
What is the InChIKey of bis(bis(2-hydroxyethyl)azanium);(Z)-but-2-enedioate?
The InChIKey is CZCSZYQOXXARTB-KSBRXOFISA-N. The full InChI is InChI=1S/2C4H11NO2.C4H4O4/c2*6-3-1-5-2-4-7;5-3(6)1-2-4(7)8/h2*5-7H,1-4H2;1-2H,(H,5,6)(H,7,8)/b;;2-1-.
What are the key properties of bis(bis(2-hydroxyethyl)azanium);(Z)-but-2-enedioate?
bis(bis(2-hydroxyethyl)azanium);(Z)-but-2-enedioate has a molecular weight of 326.35 g/mol, XLogP of -7.89, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(2-hydroxyethyl)azanium);(Z)-but-2-enedioate is sourced from PubChem (CID 87904222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).