2-(2,2-dibenzyl-1,3-dioxolan-4-yl)piperidin-1-ium chloride

C22H28ClNO2 — CID 19321

IUPAC2-(2,2-dibenzyl-1,3-dioxolan-4-yl)piperidin-1-ium chloride
SMILES[Cl-].c1ccc(CC2(Cc3ccccc3)OCC(C3CCCC[NH2+]3)O2)cc1
InChIInChI=1S/C22H27NO2.ClH/c1-3-9-18(10-4-1)15-22(16-19-11-5-2-6-12-19)24-17-21(25-22)20-13-7-8-14-23-20;/h1-6,9-12,20-21,23H,7-8,13-17H2;1H
InChIKeyMKFGIGRSHNQAEG-UHFFFAOYSA-N
MW373.92 g/mol
LogP-0.30
Rot. Bonds5

About 2-(2,2-dibenzyl-1,3-dioxolan-4-yl)piperidin-1-ium chloride

2-(2,2-dibenzyl-1,3-dioxolan-4-yl)piperidin-1-ium chloride (PubChem CID 19321) has the molecular formula C22H28ClNO2 and a molecular weight of 373.92 g/mol. Its IUPAC name is 2-(2,2-dibenzyl-1,3-dioxolan-4-yl)piperidin-1-ium chloride.

Molecular Properties

Compound Name2-(2,2-dibenzyl-1,3-dioxolan-4-yl)piperidin-1-ium chloride
PubChem CID19321
Molecular FormulaC22H28ClNO2
Molecular Weight373.92 g/mol
Exact Mass373.18
IUPAC Name2-(2,2-dibenzyl-1,3-dioxolan-4-yl)piperidin-1-ium chloride
SMILES[Cl-].c1ccc(CC2(Cc3ccccc3)OCC(C3CCCC[NH2+]3)O2)cc1
InChIInChI=1S/C22H27NO2.ClH/c1-3-9-18(10-4-1)15-22(16-19-11-5-2-6-12-19)24-17-21(25-22)20-13-7-8-14-23-20;/h1-6,9-12,20-21,23H,7-8,13-17H2;1H
InChIKeyMKFGIGRSHNQAEG-UHFFFAOYSA-N
XLogP-0.30
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.92
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dibenzyl-1,3-dioxolan-4-yl)piperidin-1-ium chloride?
The IUPAC name of 2-(2,2-dibenzyl-1,3-dioxolan-4-yl)piperidin-1-ium chloride (CID 19321) is 2-(2,2-dibenzyl-1,3-dioxolan-4-yl)piperidin-1-ium chloride.
What is the SMILES notation for 2-(2,2-dibenzyl-1,3-dioxolan-4-yl)piperidin-1-ium chloride?
The canonical SMILES for 2-(2,2-dibenzyl-1,3-dioxolan-4-yl)piperidin-1-ium chloride is [Cl-].c1ccc(CC2(Cc3ccccc3)OCC(C3CCCC[NH2+]3)O2)cc1.
What is the InChIKey of 2-(2,2-dibenzyl-1,3-dioxolan-4-yl)piperidin-1-ium chloride?
The InChIKey is MKFGIGRSHNQAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2.ClH/c1-3-9-18(10-4-1)15-22(16-19-11-5-2-6-12-19)24-17-21(25-22)20-13-7-8-14-23-20;/h1-6,9-12,20-21,23H,7-8,13-17H2;1H.
What are the key properties of 2-(2,2-dibenzyl-1,3-dioxolan-4-yl)piperidin-1-ium chloride?
2-(2,2-dibenzyl-1,3-dioxolan-4-yl)piperidin-1-ium chloride has a molecular weight of 373.92 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dibenzyl-1,3-dioxolan-4-yl)piperidin-1-ium chloride is sourced from PubChem (CID 19321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).