phenylazanium;borate

C18H24BN3O3 — CID 66915705

IUPACphenylazanium;borate
SMILES[NH3+]c1ccccc1.[NH3+]c1ccccc1.[NH3+]c1ccccc1.[O-]B([O-])[O-]
InChIInChI=1S/3C6H7N.BO3/c3*7-6-4-2-1-3-5-6;2-1(3)4/h3*1-5H,7H2;/q;;;-3/p+3
InChIKeyZDORYLIDAXBVJC-UHFFFAOYSA-Q
MW341.22 g/mol
LogP-2.27
Rot. Bonds

About phenylazanium;borate

phenylazanium;borate (PubChem CID 66915705) has the molecular formula C18H24BN3O3 and a molecular weight of 341.22 g/mol. Its IUPAC name is phenylazanium;borate.

Molecular Properties

Compound Namephenylazanium;borate
PubChem CID66915705
Molecular FormulaC18H24BN3O3
Molecular Weight341.22 g/mol
Exact Mass341.19
IUPAC Namephenylazanium;borate
SMILES[NH3+]c1ccccc1.[NH3+]c1ccccc1.[NH3+]c1ccccc1.[O-]B([O-])[O-]
InChIInChI=1S/3C6H7N.BO3/c3*7-6-4-2-1-3-5-6;2-1(3)4/h3*1-5H,7H2;/q;;;-3/p+3
InChIKeyZDORYLIDAXBVJC-UHFFFAOYSA-Q
XLogP-2.27
TPSA152.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 5-2.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenylazanium;borate?
The IUPAC name of phenylazanium;borate (CID 66915705) is phenylazanium;borate.
What is the SMILES notation for phenylazanium;borate?
The canonical SMILES for phenylazanium;borate is [NH3+]c1ccccc1.[NH3+]c1ccccc1.[NH3+]c1ccccc1.[O-]B([O-])[O-].
What is the InChIKey of phenylazanium;borate?
The InChIKey is ZDORYLIDAXBVJC-UHFFFAOYSA-Q. The full InChI is InChI=1S/3C6H7N.BO3/c3*7-6-4-2-1-3-5-6;2-1(3)4/h3*1-5H,7H2;/q;;;-3/p+3.
What are the key properties of phenylazanium;borate?
phenylazanium;borate has a molecular weight of 341.22 g/mol, XLogP of -2.27, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenylazanium;borate is sourced from PubChem (CID 66915705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).