1-benzyl-1-[[(2R,4R)-2-[(1S)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium

C24H32NO2+ — CID 1384745

IUPAC1-benzyl-1-[[(2R,4R)-2-[(1S)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESC[C@@H](c1ccccc1)[C@@H]1OC[C@@H](C[N+]2(Cc3ccccc3)CCCCC2)O1
InChIInChI=1S/C24H32NO2/c1-20(22-13-7-3-8-14-22)24-26-19-23(27-24)18-25(15-9-4-10-16-25)17-21-11-5-2-6-12-21/h2-3,5-8,11-14,20,23-24H,4,9-10,15-19H2,1H3/q+1/t20-,23+,24+/m0/s1
InChIKeyJDFNXYLSSCARAW-TUACAJSNSA-N
MW366.53 g/mol
LogP4.73
Rot. Bonds6

About 1-benzyl-1-[[(2R,4R)-2-[(1S)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium

1-benzyl-1-[[(2R,4R)-2-[(1S)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (PubChem CID 1384745) has the molecular formula C24H32NO2+ and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-benzyl-1-[[(2R,4R)-2-[(1S)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-benzyl-1-[[(2R,4R)-2-[(1S)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
PubChem CID1384745
Molecular FormulaC24H32NO2+
Molecular Weight366.53 g/mol
Exact Mass366.24
IUPAC Name1-benzyl-1-[[(2R,4R)-2-[(1S)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESC[C@@H](c1ccccc1)[C@@H]1OC[C@@H](C[N+]2(Cc3ccccc3)CCCCC2)O1
InChIInChI=1S/C24H32NO2/c1-20(22-13-7-3-8-14-22)24-26-19-23(27-24)18-25(15-9-4-10-16-25)17-21-11-5-2-6-12-21/h2-3,5-8,11-14,20,23-24H,4,9-10,15-19H2,1H3/q+1/t20-,23+,24+/m0/s1
InChIKeyJDFNXYLSSCARAW-TUACAJSNSA-N
XLogP4.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-benzyl-1-[[(2R,4R)-2-[(1S)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[(2R,4R)-2-[(1S)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The IUPAC name of 1-benzyl-1-[[(2R,4R)-2-[(1S)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (CID 1384745) is 1-benzyl-1-[[(2R,4R)-2-[(1S)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.
What is the SMILES notation for 1-benzyl-1-[[(2R,4R)-2-[(1S)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The canonical SMILES for 1-benzyl-1-[[(2R,4R)-2-[(1S)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is C[C@@H](c1ccccc1)[C@@H]1OC[C@@H](C[N+]2(Cc3ccccc3)CCCCC2)O1.
What is the InChIKey of 1-benzyl-1-[[(2R,4R)-2-[(1S)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The InChIKey is JDFNXYLSSCARAW-TUACAJSNSA-N. The full InChI is InChI=1S/C24H32NO2/c1-20(22-13-7-3-8-14-22)24-26-19-23(27-24)18-25(15-9-4-10-16-25)17-21-11-5-2-6-12-21/h2-3,5-8,11-14,20,23-24H,4,9-10,15-19H2,1H3/q+1/t20-,23+,24+/m0/s1.
What are the key properties of 1-benzyl-1-[[(2R,4R)-2-[(1S)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
1-benzyl-1-[[(2R,4R)-2-[(1S)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium has a molecular weight of 366.53 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[(2R,4R)-2-[(1S)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is sourced from PubChem (CID 1384745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).