1-benzyl-2-(1,3-dioxolan-2-yl)pyridin-1-ium bromide

C15H16BrNO2 — CID 19047490

IUPAC1-benzyl-2-(1,3-dioxolan-2-yl)pyridin-1-ium bromide
SMILES[Br-].c1ccc(C[n+]2ccccc2C2OCCO2)cc1
InChIInChI=1S/C15H16NO2.BrH/c1-2-6-13(7-3-1)12-16-9-5-4-8-14(16)15-17-10-11-18-15;/h1-9,15H,10-12H2;1H/q+1;/p-1
InChIKeyHNJOJFYHDFHEGJ-UHFFFAOYSA-M
MW322.20 g/mol
LogP-0.93
Rot. Bonds3

About 1-benzyl-2-(1,3-dioxolan-2-yl)pyridin-1-ium bromide

1-benzyl-2-(1,3-dioxolan-2-yl)pyridin-1-ium bromide (PubChem CID 19047490) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 1-benzyl-2-(1,3-dioxolan-2-yl)pyridin-1-ium bromide.

Molecular Properties

Compound Name1-benzyl-2-(1,3-dioxolan-2-yl)pyridin-1-ium bromide
PubChem CID19047490
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name1-benzyl-2-(1,3-dioxolan-2-yl)pyridin-1-ium bromide
SMILES[Br-].c1ccc(C[n+]2ccccc2C2OCCO2)cc1
InChIInChI=1S/C15H16NO2.BrH/c1-2-6-13(7-3-1)12-16-9-5-4-8-14(16)15-17-10-11-18-15;/h1-9,15H,10-12H2;1H/q+1;/p-1
InChIKeyHNJOJFYHDFHEGJ-UHFFFAOYSA-M
XLogP-0.93
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(1,3-dioxolan-2-yl)pyridin-1-ium bromide?
The IUPAC name of 1-benzyl-2-(1,3-dioxolan-2-yl)pyridin-1-ium bromide (CID 19047490) is 1-benzyl-2-(1,3-dioxolan-2-yl)pyridin-1-ium bromide.
What is the SMILES notation for 1-benzyl-2-(1,3-dioxolan-2-yl)pyridin-1-ium bromide?
The canonical SMILES for 1-benzyl-2-(1,3-dioxolan-2-yl)pyridin-1-ium bromide is [Br-].c1ccc(C[n+]2ccccc2C2OCCO2)cc1.
What is the InChIKey of 1-benzyl-2-(1,3-dioxolan-2-yl)pyridin-1-ium bromide?
The InChIKey is HNJOJFYHDFHEGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16NO2.BrH/c1-2-6-13(7-3-1)12-16-9-5-4-8-14(16)15-17-10-11-18-15;/h1-9,15H,10-12H2;1H/q+1;/p-1.
What are the key properties of 1-benzyl-2-(1,3-dioxolan-2-yl)pyridin-1-ium bromide?
1-benzyl-2-(1,3-dioxolan-2-yl)pyridin-1-ium bromide has a molecular weight of 322.20 g/mol, XLogP of -0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(1,3-dioxolan-2-yl)pyridin-1-ium bromide is sourced from PubChem (CID 19047490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).