ethyl-dimethyl-(4-methyl-1,3,2-dioxaborolan-2-yl)azanium

C7H17BNO2+ — CID 123242734

IUPACethyl-dimethyl-(4-methyl-1,3,2-dioxaborolan-2-yl)azanium
SMILESCC[N+](C)(C)B1OCC(C)O1
InChIInChI=1S/C7H17BNO2/c1-5-9(3,4)8-10-6-7(2)11-8/h7H,5-6H2,1-4H3/q+1
InChIKeyJAIGWSDESDHLDJ-UHFFFAOYSA-N
MW158.03 g/mol
LogP0.50
Rot. Bonds2

About ethyl-dimethyl-(4-methyl-1,3,2-dioxaborolan-2-yl)azanium

ethyl-dimethyl-(4-methyl-1,3,2-dioxaborolan-2-yl)azanium (PubChem CID 123242734) has the molecular formula C7H17BNO2+ and a molecular weight of 158.03 g/mol. Its IUPAC name is ethyl-dimethyl-(4-methyl-1,3,2-dioxaborolan-2-yl)azanium.

Molecular Properties

Compound Nameethyl-dimethyl-(4-methyl-1,3,2-dioxaborolan-2-yl)azanium
PubChem CID123242734
Molecular FormulaC7H17BNO2+
Molecular Weight158.03 g/mol
Exact Mass158.13
IUPAC Nameethyl-dimethyl-(4-methyl-1,3,2-dioxaborolan-2-yl)azanium
SMILESCC[N+](C)(C)B1OCC(C)O1
InChIInChI=1S/C7H17BNO2/c1-5-9(3,4)8-10-6-7(2)11-8/h7H,5-6H2,1-4H3/q+1
InChIKeyJAIGWSDESDHLDJ-UHFFFAOYSA-N
XLogP0.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.03
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl-dimethyl-(4-methyl-1,3,2-dioxaborolan-2-yl)azanium?
The IUPAC name of ethyl-dimethyl-(4-methyl-1,3,2-dioxaborolan-2-yl)azanium (CID 123242734) is ethyl-dimethyl-(4-methyl-1,3,2-dioxaborolan-2-yl)azanium.
What is the SMILES notation for ethyl-dimethyl-(4-methyl-1,3,2-dioxaborolan-2-yl)azanium?
The canonical SMILES for ethyl-dimethyl-(4-methyl-1,3,2-dioxaborolan-2-yl)azanium is CC[N+](C)(C)B1OCC(C)O1.
What is the InChIKey of ethyl-dimethyl-(4-methyl-1,3,2-dioxaborolan-2-yl)azanium?
The InChIKey is JAIGWSDESDHLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17BNO2/c1-5-9(3,4)8-10-6-7(2)11-8/h7H,5-6H2,1-4H3/q+1.
What are the key properties of ethyl-dimethyl-(4-methyl-1,3,2-dioxaborolan-2-yl)azanium?
ethyl-dimethyl-(4-methyl-1,3,2-dioxaborolan-2-yl)azanium has a molecular weight of 158.03 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-(4-methyl-1,3,2-dioxaborolan-2-yl)azanium is sourced from PubChem (CID 123242734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).