sodium;2-[bis(2-hydroxyethyl)amino]ethanol;boric acid;dihydrogen borate

C6H29B5NNaO18 — CID 159715146

IUPACsodium;2-[bis(2-hydroxyethyl)amino]ethanol;boric acid;dihydrogen borate
SMILESOB(O)O.OB(O)O.OB(O)O.OB(O)O.OCCN(CCO)CCO.[Na+].[O-]B(O)O
InChIInChI=1S/C6H15NO3.4BH3O3.BH2O3.Na/c8-4-1-7(2-5-9)3-6-10;5*2-1(3)4;/h8-10H,1-6H2;4*2-4H;2-3H;/q;;;;;-1;+1
InChIKeyIRSLJNHJLCEEJO-UHFFFAOYSA-N
MW480.34 g/mol
LogP-15.62
Rot. Bonds6

About sodium;2-[bis(2-hydroxyethyl)amino]ethanol;boric acid;dihydrogen borate

sodium;2-[bis(2-hydroxyethyl)amino]ethanol;boric acid;dihydrogen borate (PubChem CID 159715146) has the molecular formula C6H29B5NNaO18 and a molecular weight of 480.34 g/mol. Its IUPAC name is sodium;2-[bis(2-hydroxyethyl)amino]ethanol;boric acid;dihydrogen borate.

Molecular Properties

Compound Namesodium;2-[bis(2-hydroxyethyl)amino]ethanol;boric acid;dihydrogen borate
PubChem CID159715146
Molecular FormulaC6H29B5NNaO18
Molecular Weight480.34 g/mol
Exact Mass481.17
IUPAC Namesodium;2-[bis(2-hydroxyethyl)amino]ethanol;boric acid;dihydrogen borate
SMILESOB(O)O.OB(O)O.OB(O)O.OB(O)O.OCCN(CCO)CCO.[Na+].[O-]B(O)O
InChIInChI=1S/C6H15NO3.4BH3O3.BH2O3.Na/c8-4-1-7(2-5-9)3-6-10;5*2-1(3)4;/h8-10H,1-6H2;4*2-4H;2-3H;/q;;;;;-1;+1
InChIKeyIRSLJNHJLCEEJO-UHFFFAOYSA-N
XLogP-15.62
TPSA370.21 Ų
H-Bond Donors17
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500480.34
LogP ≤ 5-15.62
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-[bis(2-hydroxyethyl)amino]ethanol;chloride
CID 23700456
2-[bis(2-hydroxyethyl)amino]ethanol;silane
CID 173402011
copper 2-[bis(2-hydroxyethyl)amino]ethanol
CID 18952570
2-[bis(2-hydroxyethyl)amino]ethanol;iron(3+)
CID 22634755
2-[bis(2-hydroxyethyl)amino]ethanol;cobalt
CID 161104033
2-[bis(2-hydroxyethyl)amino]ethanol;nickel(2+)
CID 159992570
sodium;azane;2-[bis(2-hydroxyethyl)amino]ethanol;hydroxide;hydrate
CID 173310471
2-[bis(2-hydroxyethyl)amino]ethanol;trifluoroborane
CID 57364007
sodium;2-[bis(2-hydroxyethyl)amino]ethanol;nitrate
CID 159119713
2-[bis(2-hydroxyethyl)amino]ethanol;titanium(4+);zirconium(4+)
CID 159674696
2-[bis(2-hydroxyethyl)amino]ethanol;copper;hydrate
CID 88718210
3-[bis(3-hydroxypropyl)amino]propan-1-ol;boric acid
CID 87147461

Frequently Asked Questions

What is the IUPAC name of sodium;2-[bis(2-hydroxyethyl)amino]ethanol;boric acid;dihydrogen borate?
The IUPAC name of sodium;2-[bis(2-hydroxyethyl)amino]ethanol;boric acid;dihydrogen borate (CID 159715146) is sodium;2-[bis(2-hydroxyethyl)amino]ethanol;boric acid;dihydrogen borate.
What is the SMILES notation for sodium;2-[bis(2-hydroxyethyl)amino]ethanol;boric acid;dihydrogen borate?
The canonical SMILES for sodium;2-[bis(2-hydroxyethyl)amino]ethanol;boric acid;dihydrogen borate is OB(O)O.OB(O)O.OB(O)O.OB(O)O.OCCN(CCO)CCO.[Na+].[O-]B(O)O.
What is the InChIKey of sodium;2-[bis(2-hydroxyethyl)amino]ethanol;boric acid;dihydrogen borate?
The InChIKey is IRSLJNHJLCEEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3.4BH3O3.BH2O3.Na/c8-4-1-7(2-5-9)3-6-10;5*2-1(3)4;/h8-10H,1-6H2;4*2-4H;2-3H;/q;;;;;-1;+1.
What are the key properties of sodium;2-[bis(2-hydroxyethyl)amino]ethanol;boric acid;dihydrogen borate?
sodium;2-[bis(2-hydroxyethyl)amino]ethanol;boric acid;dihydrogen borate has a molecular weight of 480.34 g/mol, XLogP of -15.62, 6 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[bis(2-hydroxyethyl)amino]ethanol;boric acid;dihydrogen borate is sourced from PubChem (CID 159715146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).