bis(bis(2-hydroxyethyl)azanium);butanedioate

C12H28N2O8 — CID 87299345

IUPACbis(bis(2-hydroxyethyl)azanium);butanedioate
SMILESO=C([O-])CCC(=O)[O-].OCC[NH2+]CCO.OCC[NH2+]CCO
InChIInChI=1S/2C4H11NO2.C4H6O4/c2*6-3-1-5-2-4-7;5-3(6)1-2-4(7)8/h2*5-7H,1-4H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyACSMYWVXUDYOKS-UHFFFAOYSA-N
MW328.36 g/mol
LogP-7.66
Rot. Bonds11

About bis(bis(2-hydroxyethyl)azanium);butanedioate

bis(bis(2-hydroxyethyl)azanium);butanedioate (PubChem CID 87299345) has the molecular formula C12H28N2O8 and a molecular weight of 328.36 g/mol. Its IUPAC name is bis(bis(2-hydroxyethyl)azanium);butanedioate.

Molecular Properties

Compound Namebis(bis(2-hydroxyethyl)azanium);butanedioate
PubChem CID87299345
Molecular FormulaC12H28N2O8
Molecular Weight328.36 g/mol
Exact Mass328.18
IUPAC Namebis(bis(2-hydroxyethyl)azanium);butanedioate
SMILESO=C([O-])CCC(=O)[O-].OCC[NH2+]CCO.OCC[NH2+]CCO
InChIInChI=1S/2C4H11NO2.C4H6O4/c2*6-3-1-5-2-4-7;5-3(6)1-2-4(7)8/h2*5-7H,1-4H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyACSMYWVXUDYOKS-UHFFFAOYSA-N
XLogP-7.66
TPSA194.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.36
LogP ≤ 5-7.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(bis(2-hydroxyethyl)azanium);butanedioate?
The IUPAC name of bis(bis(2-hydroxyethyl)azanium);butanedioate (CID 87299345) is bis(bis(2-hydroxyethyl)azanium);butanedioate.
What is the SMILES notation for bis(bis(2-hydroxyethyl)azanium);butanedioate?
The canonical SMILES for bis(bis(2-hydroxyethyl)azanium);butanedioate is O=C([O-])CCC(=O)[O-].OCC[NH2+]CCO.OCC[NH2+]CCO.
What is the InChIKey of bis(bis(2-hydroxyethyl)azanium);butanedioate?
The InChIKey is ACSMYWVXUDYOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H11NO2.C4H6O4/c2*6-3-1-5-2-4-7;5-3(6)1-2-4(7)8/h2*5-7H,1-4H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of bis(bis(2-hydroxyethyl)azanium);butanedioate?
bis(bis(2-hydroxyethyl)azanium);butanedioate has a molecular weight of 328.36 g/mol, XLogP of -7.66, 11 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);butanedioate is sourced from PubChem (CID 87299345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).