(2-diphenoxyboranyloxy-5-ethenylphenyl)-trimethylazanium

C23H25BNO3+ — CID 139687953

IUPAC(2-diphenoxyboranyloxy-5-ethenylphenyl)-trimethylazanium
SMILESC=Cc1ccc(OB(Oc2ccccc2)Oc2ccccc2)c([N+](C)(C)C)c1
InChIInChI=1S/C23H25BNO3/c1-5-19-16-17-23(22(18-19)25(2,3)4)28-24(26-20-12-8-6-9-13-20)27-21-14-10-7-11-15-21/h5-18H,1H2,2-4H3/q+1
InChIKeyJSRFGEZJOHJPCK-UHFFFAOYSA-N
MW374.27 g/mol
LogP5.05
Rot. Bonds8

About (2-diphenoxyboranyloxy-5-ethenylphenyl)-trimethylazanium

(2-diphenoxyboranyloxy-5-ethenylphenyl)-trimethylazanium (PubChem CID 139687953) has the molecular formula C23H25BNO3+ and a molecular weight of 374.27 g/mol. Its IUPAC name is (2-diphenoxyboranyloxy-5-ethenylphenyl)-trimethylazanium.

Molecular Properties

Compound Name(2-diphenoxyboranyloxy-5-ethenylphenyl)-trimethylazanium
PubChem CID139687953
Molecular FormulaC23H25BNO3+
Molecular Weight374.27 g/mol
Exact Mass374.19
IUPAC Name(2-diphenoxyboranyloxy-5-ethenylphenyl)-trimethylazanium
SMILESC=Cc1ccc(OB(Oc2ccccc2)Oc2ccccc2)c([N+](C)(C)C)c1
InChIInChI=1S/C23H25BNO3/c1-5-19-16-17-23(22(18-19)25(2,3)4)28-24(26-20-12-8-6-9-13-20)27-21-14-10-7-11-15-21/h5-18H,1H2,2-4H3/q+1
InChIKeyJSRFGEZJOHJPCK-UHFFFAOYSA-N
XLogP5.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.27
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2-diphenoxyboranyloxy-5-ethenylphenyl)-trimethylazanium?
The IUPAC name of (2-diphenoxyboranyloxy-5-ethenylphenyl)-trimethylazanium (CID 139687953) is (2-diphenoxyboranyloxy-5-ethenylphenyl)-trimethylazanium.
What is the SMILES notation for (2-diphenoxyboranyloxy-5-ethenylphenyl)-trimethylazanium?
The canonical SMILES for (2-diphenoxyboranyloxy-5-ethenylphenyl)-trimethylazanium is C=Cc1ccc(OB(Oc2ccccc2)Oc2ccccc2)c([N+](C)(C)C)c1.
What is the InChIKey of (2-diphenoxyboranyloxy-5-ethenylphenyl)-trimethylazanium?
The InChIKey is JSRFGEZJOHJPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BNO3/c1-5-19-16-17-23(22(18-19)25(2,3)4)28-24(26-20-12-8-6-9-13-20)27-21-14-10-7-11-15-21/h5-18H,1H2,2-4H3/q+1.
What are the key properties of (2-diphenoxyboranyloxy-5-ethenylphenyl)-trimethylazanium?
(2-diphenoxyboranyloxy-5-ethenylphenyl)-trimethylazanium has a molecular weight of 374.27 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-diphenoxyboranyloxy-5-ethenylphenyl)-trimethylazanium is sourced from PubChem (CID 139687953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).