1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-ium chloride

C18H29BClNO2 — CID 71306593

IUPAC1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-ium chloride
SMILESCC1(C)OB(c2cccc(C[NH+]3CCCCC3)c2)OC1(C)C.[Cl-]
InChIInChI=1S/C18H28BNO2.ClH/c1-17(2)18(3,4)22-19(21-17)16-10-8-9-15(13-16)14-20-11-6-5-7-12-20;/h8-10,13H,5-7,11-12,14H2,1-4H3;1H
InChIKeyDCRYLAICZGZFJF-UHFFFAOYSA-N
MW337.70 g/mol
LogP-1.44
Rot. Bonds3

About 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-ium chloride

1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-ium chloride (PubChem CID 71306593) has the molecular formula C18H29BClNO2 and a molecular weight of 337.70 g/mol. Its IUPAC name is 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-ium chloride.

Molecular Properties

Compound Name1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-ium chloride
PubChem CID71306593
Molecular FormulaC18H29BClNO2
Molecular Weight337.70 g/mol
Exact Mass337.20
IUPAC Name1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-ium chloride
SMILESCC1(C)OB(c2cccc(C[NH+]3CCCCC3)c2)OC1(C)C.[Cl-]
InChIInChI=1S/C18H28BNO2.ClH/c1-17(2)18(3,4)22-19(21-17)16-10-8-9-15(13-16)14-20-11-6-5-7-12-20;/h8-10,13H,5-7,11-12,14H2,1-4H3;1H
InChIKeyDCRYLAICZGZFJF-UHFFFAOYSA-N
XLogP-1.44
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.70
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
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 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-ium chloride?
The IUPAC name of 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-ium chloride (CID 71306593) is 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-ium chloride.
What is the SMILES notation for 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-ium chloride?
The canonical SMILES for 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-ium chloride is CC1(C)OB(c2cccc(C[NH+]3CCCCC3)c2)OC1(C)C.[Cl-].
What is the InChIKey of 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-ium chloride?
The InChIKey is DCRYLAICZGZFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO2.ClH/c1-17(2)18(3,4)22-19(21-17)16-10-8-9-15(13-16)14-20-11-6-5-7-12-20;/h8-10,13H,5-7,11-12,14H2,1-4H3;1H.
What are the key properties of 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-ium chloride?
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-ium chloride has a molecular weight of 337.70 g/mol, XLogP of -1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-ium chloride is sourced from PubChem (CID 71306593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).