bis(2-(methylamino)ethane-1,1,1-triol);oxalic acid

C8H20N2O10 — CID 173028375

IUPACbis(2-(methylamino)ethane-1,1,1-triol);oxalic acid
SMILESCNCC(O)(O)O.CNCC(O)(O)O.O=C(O)C(=O)O
InChIInChI=1S/2C3H9NO3.C2H2O4/c2*1-4-2-3(5,6)7;3-1(4)2(5)6/h2*4-7H,2H2,1H3;(H,3,4)(H,5,6)
InChIKeyNDOOAVXUDBLPCA-UHFFFAOYSA-N
MW304.25 g/mol
LogP-5.17
Rot. Bonds4

About bis(2-(methylamino)ethane-1,1,1-triol);oxalic acid

bis(2-(methylamino)ethane-1,1,1-triol);oxalic acid (PubChem CID 173028375) has the molecular formula C8H20N2O10 and a molecular weight of 304.25 g/mol. Its IUPAC name is bis(2-(methylamino)ethane-1,1,1-triol);oxalic acid.

Molecular Properties

Compound Namebis(2-(methylamino)ethane-1,1,1-triol);oxalic acid
PubChem CID173028375
Molecular FormulaC8H20N2O10
Molecular Weight304.25 g/mol
Exact Mass304.11
IUPAC Namebis(2-(methylamino)ethane-1,1,1-triol);oxalic acid
SMILESCNCC(O)(O)O.CNCC(O)(O)O.O=C(O)C(=O)O
InChIInChI=1S/2C3H9NO3.C2H2O4/c2*1-4-2-3(5,6)7;3-1(4)2(5)6/h2*4-7H,2H2,1H3;(H,3,4)(H,5,6)
InChIKeyNDOOAVXUDBLPCA-UHFFFAOYSA-N
XLogP-5.17
TPSA220.04 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.25
LogP ≤ 5-5.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-(methylamino)ethane-1,1,1-triol);oxalic acid?
The IUPAC name of bis(2-(methylamino)ethane-1,1,1-triol);oxalic acid (CID 173028375) is bis(2-(methylamino)ethane-1,1,1-triol);oxalic acid.
What is the SMILES notation for bis(2-(methylamino)ethane-1,1,1-triol);oxalic acid?
The canonical SMILES for bis(2-(methylamino)ethane-1,1,1-triol);oxalic acid is CNCC(O)(O)O.CNCC(O)(O)O.O=C(O)C(=O)O.
What is the InChIKey of bis(2-(methylamino)ethane-1,1,1-triol);oxalic acid?
The InChIKey is NDOOAVXUDBLPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H9NO3.C2H2O4/c2*1-4-2-3(5,6)7;3-1(4)2(5)6/h2*4-7H,2H2,1H3;(H,3,4)(H,5,6).
What are the key properties of bis(2-(methylamino)ethane-1,1,1-triol);oxalic acid?
bis(2-(methylamino)ethane-1,1,1-triol);oxalic acid has a molecular weight of 304.25 g/mol, XLogP of -5.17, 4 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(methylamino)ethane-1,1,1-triol);oxalic acid is sourced from PubChem (CID 173028375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).