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

C15H42BN3O6 — CID 21155832

IUPACtris(2-hydroxyethyl(trimethyl)azanium);borate
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.[O-]B([O-])[O-]
InChIInChI=1S/3C5H14NO.BO3/c3*1-6(2,3)4-5-7;2-1(3)4/h3*7H,4-5H2,1-3H3;/q3*+1;-3
InChIKeyIIAYWPDIEYSHQG-UHFFFAOYSA-N
MW371.33 g/mol
LogP-4.89
Rot. Bonds6

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

tris(2-hydroxyethyl(trimethyl)azanium);borate (PubChem CID 21155832) has the molecular formula C15H42BN3O6 and a molecular weight of 371.33 g/mol. Its IUPAC name is tris(2-hydroxyethyl(trimethyl)azanium);borate.

Molecular Properties

Compound Nametris(2-hydroxyethyl(trimethyl)azanium);borate
PubChem CID21155832
Molecular FormulaC15H42BN3O6
Molecular Weight371.33 g/mol
Exact Mass371.32
IUPAC Nametris(2-hydroxyethyl(trimethyl)azanium);borate
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.[O-]B([O-])[O-]
InChIInChI=1S/3C5H14NO.BO3/c3*1-6(2,3)4-5-7;2-1(3)4/h3*7H,4-5H2,1-3H3;/q3*+1;-3
InChIKeyIIAYWPDIEYSHQG-UHFFFAOYSA-N
XLogP-4.89
TPSA129.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 5-4.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxyethyl(trimethyl)azanium);borate?
The IUPAC name of tris(2-hydroxyethyl(trimethyl)azanium);borate (CID 21155832) is tris(2-hydroxyethyl(trimethyl)azanium);borate.
What is the SMILES notation for tris(2-hydroxyethyl(trimethyl)azanium);borate?
The canonical SMILES for tris(2-hydroxyethyl(trimethyl)azanium);borate is C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.[O-]B([O-])[O-].
What is the InChIKey of tris(2-hydroxyethyl(trimethyl)azanium);borate?
The InChIKey is IIAYWPDIEYSHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H14NO.BO3/c3*1-6(2,3)4-5-7;2-1(3)4/h3*7H,4-5H2,1-3H3;/q3*+1;-3.
What are the key properties of tris(2-hydroxyethyl(trimethyl)azanium);borate?
tris(2-hydroxyethyl(trimethyl)azanium);borate has a molecular weight of 371.33 g/mol, XLogP of -4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxyethyl(trimethyl)azanium);borate is sourced from PubChem (CID 21155832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).