(4-dioxidoboranylphenyl)methanol;bis(triethylazanium)

C19H39BN2O3 — CID 140984221

IUPAC(4-dioxidoboranylphenyl)methanol;bis(triethylazanium)
SMILESCC[NH+](CC)CC.CC[NH+](CC)CC.[O-]B([O-])c1ccc(CO)cc1
InChIInChI=1S/C7H7BO3.2C6H15N/c9-5-6-1-3-7(4-2-6)8(10)11;2*1-4-7(5-2)6-3/h1-4,9H,5H2;2*4-6H2,1-3H3/q-2;;/p+2
InChIKeyMXOUDDYYZLTAQO-UHFFFAOYSA-P
MW354.34 g/mol
LogP-2.54
Rot. Bonds8

About (4-dioxidoboranylphenyl)methanol;bis(triethylazanium)

(4-dioxidoboranylphenyl)methanol;bis(triethylazanium) (PubChem CID 140984221) has the molecular formula C19H39BN2O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is (4-dioxidoboranylphenyl)methanol;bis(triethylazanium).

Molecular Properties

Compound Name(4-dioxidoboranylphenyl)methanol;bis(triethylazanium)
PubChem CID140984221
Molecular FormulaC19H39BN2O3
Molecular Weight354.34 g/mol
Exact Mass354.31
IUPAC Name(4-dioxidoboranylphenyl)methanol;bis(triethylazanium)
SMILESCC[NH+](CC)CC.CC[NH+](CC)CC.[O-]B([O-])c1ccc(CO)cc1
InChIInChI=1S/C7H7BO3.2C6H15N/c9-5-6-1-3-7(4-2-6)8(10)11;2*1-4-7(5-2)6-3/h1-4,9H,5H2;2*4-6H2,1-3H3/q-2;;/p+2
InChIKeyMXOUDDYYZLTAQO-UHFFFAOYSA-P
XLogP-2.54
TPSA75.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 5-2.54
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 (4-dioxidoboranylphenyl)methanol;bis(triethylazanium)?
The IUPAC name of (4-dioxidoboranylphenyl)methanol;bis(triethylazanium) (CID 140984221) is (4-dioxidoboranylphenyl)methanol;bis(triethylazanium).
What is the SMILES notation for (4-dioxidoboranylphenyl)methanol;bis(triethylazanium)?
The canonical SMILES for (4-dioxidoboranylphenyl)methanol;bis(triethylazanium) is CC[NH+](CC)CC.CC[NH+](CC)CC.[O-]B([O-])c1ccc(CO)cc1.
What is the InChIKey of (4-dioxidoboranylphenyl)methanol;bis(triethylazanium)?
The InChIKey is MXOUDDYYZLTAQO-UHFFFAOYSA-P. The full InChI is InChI=1S/C7H7BO3.2C6H15N/c9-5-6-1-3-7(4-2-6)8(10)11;2*1-4-7(5-2)6-3/h1-4,9H,5H2;2*4-6H2,1-3H3/q-2;;/p+2.
What are the key properties of (4-dioxidoboranylphenyl)methanol;bis(triethylazanium)?
(4-dioxidoboranylphenyl)methanol;bis(triethylazanium) has a molecular weight of 354.34 g/mol, XLogP of -2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dioxidoboranylphenyl)methanol;bis(triethylazanium) is sourced from PubChem (CID 140984221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).