tris(2-cyanoethyl(triethyl)azanium);borate

C27H57BN6O3 — CID 159626524

IUPACtris(2-cyanoethyl(triethyl)azanium);borate
SMILESCC[N+](CC)(CC)CCC#N.CC[N+](CC)(CC)CCC#N.CC[N+](CC)(CC)CCC#N.[O-]B([O-])[O-]
InChIInChI=1S/3C9H19N2.BO3/c3*1-4-11(5-2,6-3)9-7-8-10;2-1(3)4/h3*4-7,9H2,1-3H3;/q3*+1;-3
InChIKeyMOOIJFDMRCXAKU-UHFFFAOYSA-N
MW524.60 g/mol
LogP1.38
Rot. Bonds15

About tris(2-cyanoethyl(triethyl)azanium);borate

tris(2-cyanoethyl(triethyl)azanium);borate (PubChem CID 159626524) has the molecular formula C27H57BN6O3 and a molecular weight of 524.60 g/mol. Its IUPAC name is tris(2-cyanoethyl(triethyl)azanium);borate.

Molecular Properties

Compound Nametris(2-cyanoethyl(triethyl)azanium);borate
PubChem CID159626524
Molecular FormulaC27H57BN6O3
Molecular Weight524.60 g/mol
Exact Mass524.46
IUPAC Nametris(2-cyanoethyl(triethyl)azanium);borate
SMILESCC[N+](CC)(CC)CCC#N.CC[N+](CC)(CC)CCC#N.CC[N+](CC)(CC)CCC#N.[O-]B([O-])[O-]
InChIInChI=1S/3C9H19N2.BO3/c3*1-4-11(5-2,6-3)9-7-8-10;2-1(3)4/h3*4-7,9H2,1-3H3;/q3*+1;-3
InChIKeyMOOIJFDMRCXAKU-UHFFFAOYSA-N
XLogP1.38
TPSA140.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 51.38
H-Bond Donors ≤ 50
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-cyanoethyl(triethyl)azanium);borate?
The IUPAC name of tris(2-cyanoethyl(triethyl)azanium);borate (CID 159626524) is tris(2-cyanoethyl(triethyl)azanium);borate.
What is the SMILES notation for tris(2-cyanoethyl(triethyl)azanium);borate?
The canonical SMILES for tris(2-cyanoethyl(triethyl)azanium);borate is CC[N+](CC)(CC)CCC#N.CC[N+](CC)(CC)CCC#N.CC[N+](CC)(CC)CCC#N.[O-]B([O-])[O-].
What is the InChIKey of tris(2-cyanoethyl(triethyl)azanium);borate?
The InChIKey is MOOIJFDMRCXAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H19N2.BO3/c3*1-4-11(5-2,6-3)9-7-8-10;2-1(3)4/h3*4-7,9H2,1-3H3;/q3*+1;-3.
What are the key properties of tris(2-cyanoethyl(triethyl)azanium);borate?
tris(2-cyanoethyl(triethyl)azanium);borate has a molecular weight of 524.60 g/mol, XLogP of 1.38, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-cyanoethyl(triethyl)azanium);borate is sourced from PubChem (CID 159626524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).