benzoyloxy-diethyl-(4-methylpyridin-1-ium-1-yl)boranuide

C34H44B2N2O4 — CID 139169782

IUPACbenzoyloxy-diethyl-(4-methylpyridin-1-ium-1-yl)boranuide
SMILESCC[B-](CC)(OC(=O)c1ccccc1)[n+]1ccc(C)cc1.CC[B-](CC)(OC(=O)c1ccccc1)[n+]1ccc(C)cc1
InChIInChI=1S/2C17H22BNO2/c2*1-4-18(5-2,19-13-11-15(3)12-14-19)21-17(20)16-9-7-6-8-10-16/h2*6-14H,4-5H2,1-3H3
InChIKeyYOXBUOJHRRMMTO-UHFFFAOYSA-N
MW566.36 g/mol
LogP6.94
Rot. Bonds10

About benzoyloxy-diethyl-(4-methylpyridin-1-ium-1-yl)boranuide

benzoyloxy-diethyl-(4-methylpyridin-1-ium-1-yl)boranuide (PubChem CID 139169782) has the molecular formula C34H44B2N2O4 and a molecular weight of 566.36 g/mol. Its IUPAC name is benzoyloxy-diethyl-(4-methylpyridin-1-ium-1-yl)boranuide.

Molecular Properties

Compound Namebenzoyloxy-diethyl-(4-methylpyridin-1-ium-1-yl)boranuide
PubChem CID139169782
Molecular FormulaC34H44B2N2O4
Molecular Weight566.36 g/mol
Exact Mass566.35
IUPAC Namebenzoyloxy-diethyl-(4-methylpyridin-1-ium-1-yl)boranuide
SMILESCC[B-](CC)(OC(=O)c1ccccc1)[n+]1ccc(C)cc1.CC[B-](CC)(OC(=O)c1ccccc1)[n+]1ccc(C)cc1
InChIInChI=1S/2C17H22BNO2/c2*1-4-18(5-2,19-13-11-15(3)12-14-19)21-17(20)16-9-7-6-8-10-16/h2*6-14H,4-5H2,1-3H3
InChIKeyYOXBUOJHRRMMTO-UHFFFAOYSA-N
XLogP6.94
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.36
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 benzoyloxy-diethyl-(4-methylpyridin-1-ium-1-yl)boranuide?
The IUPAC name of benzoyloxy-diethyl-(4-methylpyridin-1-ium-1-yl)boranuide (CID 139169782) is benzoyloxy-diethyl-(4-methylpyridin-1-ium-1-yl)boranuide.
What is the SMILES notation for benzoyloxy-diethyl-(4-methylpyridin-1-ium-1-yl)boranuide?
The canonical SMILES for benzoyloxy-diethyl-(4-methylpyridin-1-ium-1-yl)boranuide is CC[B-](CC)(OC(=O)c1ccccc1)[n+]1ccc(C)cc1.CC[B-](CC)(OC(=O)c1ccccc1)[n+]1ccc(C)cc1.
What is the InChIKey of benzoyloxy-diethyl-(4-methylpyridin-1-ium-1-yl)boranuide?
The InChIKey is YOXBUOJHRRMMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H22BNO2/c2*1-4-18(5-2,19-13-11-15(3)12-14-19)21-17(20)16-9-7-6-8-10-16/h2*6-14H,4-5H2,1-3H3.
What are the key properties of benzoyloxy-diethyl-(4-methylpyridin-1-ium-1-yl)boranuide?
benzoyloxy-diethyl-(4-methylpyridin-1-ium-1-yl)boranuide has a molecular weight of 566.36 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyloxy-diethyl-(4-methylpyridin-1-ium-1-yl)boranuide is sourced from PubChem (CID 139169782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).