tris(tetrakis(2-hydroxyethyl)azanium);borate

C24H60BN3O15 — CID 173421855

IUPACtris(tetrakis(2-hydroxyethyl)azanium);borate
SMILESOCC[N+](CCO)(CCO)CCO.OCC[N+](CCO)(CCO)CCO.OCC[N+](CCO)(CCO)CCO.[O-]B([O-])[O-]
InChIInChI=1S/3C8H20NO4.BO3/c3*10-5-1-9(2-6-11,3-7-12)4-8-13;2-1(3)4/h3*10-13H,1-8H2;/q3*+1;-3
InChIKeyNXYCKPGHMFXDPD-UHFFFAOYSA-N
MW641.56 g/mol
LogP-10.63
Rot. Bonds24

About tris(tetrakis(2-hydroxyethyl)azanium);borate

tris(tetrakis(2-hydroxyethyl)azanium);borate (PubChem CID 173421855) has the molecular formula C24H60BN3O15 and a molecular weight of 641.56 g/mol. Its IUPAC name is tris(tetrakis(2-hydroxyethyl)azanium);borate.

Molecular Properties

Compound Nametris(tetrakis(2-hydroxyethyl)azanium);borate
PubChem CID173421855
Molecular FormulaC24H60BN3O15
Molecular Weight641.56 g/mol
Exact Mass641.41
IUPAC Nametris(tetrakis(2-hydroxyethyl)azanium);borate
SMILESOCC[N+](CCO)(CCO)CCO.OCC[N+](CCO)(CCO)CCO.OCC[N+](CCO)(CCO)CCO.[O-]B([O-])[O-]
InChIInChI=1S/3C8H20NO4.BO3/c3*10-5-1-9(2-6-11,3-7-12)4-8-13;2-1(3)4/h3*10-13H,1-8H2;/q3*+1;-3
InChIKeyNXYCKPGHMFXDPD-UHFFFAOYSA-N
XLogP-10.63
TPSA311.94 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.56
LogP ≤ 5-10.63
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tetrakis(2-hydroxyethyl)azanium bromide
CID 177465102
hydride;tetrakis(2-hydroxyethyl)azanium
CID 18517114
dihydroxy(oxo)titanium;tetrakis(2-hydroxyethyl)azanium
CID 87195022
2-hydroxyethyl(tripropyl)azanium bromide
CID 129218113
bis(2-carboxyethyl)-bis(2-hydroxyethyl)azanium
CID 126615249
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556
2-carboxyethyl-tris(2-hydroxyethyl)azanium
CID 88894350
3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate
CID 20545744
2-hydroxyethyl(trioctyl)azanium chloride
CID 19925949
decyl-tris(2-hydroxyethyl)azanium chloride
CID 14854094
tridodecyl(2-hydroxyethyl)azanium bromide
CID 19925944
tridodecyl(2-hydroxyethyl)azanium chloride
CID 19925946

Frequently Asked Questions

What is the IUPAC name of tris(tetrakis(2-hydroxyethyl)azanium);borate?
The IUPAC name of tris(tetrakis(2-hydroxyethyl)azanium);borate (CID 173421855) is tris(tetrakis(2-hydroxyethyl)azanium);borate.
What is the SMILES notation for tris(tetrakis(2-hydroxyethyl)azanium);borate?
The canonical SMILES for tris(tetrakis(2-hydroxyethyl)azanium);borate is OCC[N+](CCO)(CCO)CCO.OCC[N+](CCO)(CCO)CCO.OCC[N+](CCO)(CCO)CCO.[O-]B([O-])[O-].
What is the InChIKey of tris(tetrakis(2-hydroxyethyl)azanium);borate?
The InChIKey is NXYCKPGHMFXDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H20NO4.BO3/c3*10-5-1-9(2-6-11,3-7-12)4-8-13;2-1(3)4/h3*10-13H,1-8H2;/q3*+1;-3.
What are the key properties of tris(tetrakis(2-hydroxyethyl)azanium);borate?
tris(tetrakis(2-hydroxyethyl)azanium);borate has a molecular weight of 641.56 g/mol, XLogP of -10.63, 24 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tetrakis(2-hydroxyethyl)azanium);borate is sourced from PubChem (CID 173421855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).