1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-ium chloride

C12H23BClNO2 — CID 66742805

IUPAC1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-ium chloride
SMILESC[NH+]1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.[Cl-]
InChIInChI=1S/C12H22BNO2.ClH/c1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10;/h6H,7-9H2,1-5H3;1H
InChIKeyUFEWYKAQBPBEFV-UHFFFAOYSA-N
MW259.59 g/mol
LogP-2.53
Rot. Bonds1

About 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-ium chloride

1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-ium chloride (PubChem CID 66742805) has the molecular formula C12H23BClNO2 and a molecular weight of 259.59 g/mol. Its IUPAC name is 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-ium chloride.

Molecular Properties

Compound Name1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-ium chloride
PubChem CID66742805
Molecular FormulaC12H23BClNO2
Molecular Weight259.59 g/mol
Exact Mass259.15
IUPAC Name1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-ium chloride
SMILESC[NH+]1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.[Cl-]
InChIInChI=1S/C12H22BNO2.ClH/c1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10;/h6H,7-9H2,1-5H3;1H
InChIKeyUFEWYKAQBPBEFV-UHFFFAOYSA-N
XLogP-2.53
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.59
LogP ≤ 5-2.53
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-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-ium chloride?
The IUPAC name of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-ium chloride (CID 66742805) is 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-ium chloride.
What is the SMILES notation for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-ium chloride?
The canonical SMILES for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-ium chloride is C[NH+]1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.[Cl-].
What is the InChIKey of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-ium chloride?
The InChIKey is UFEWYKAQBPBEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BNO2.ClH/c1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10;/h6H,7-9H2,1-5H3;1H.
What are the key properties of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-ium chloride?
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-ium chloride has a molecular weight of 259.59 g/mol, XLogP of -2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-ium chloride is sourced from PubChem (CID 66742805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).