3-(1-benzylpiperidin-1-ium-4-yl)-3-phenylpiperidine-2,6-dione chloride

C23H27ClN2O2 — CID 44660607

IUPAC3-(1-benzylpiperidin-1-ium-4-yl)-3-phenylpiperidine-2,6-dione chloride
SMILESO=C1CCC(c2ccccc2)(C2CC[NH+](Cc3ccccc3)CC2)C(=O)N1.[Cl-]
InChIInChI=1S/C23H26N2O2.ClH/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18;/h1-10,20H,11-17H2,(H,24,26,27);1H
InChIKeyXSOOSXRNMDUWEM-UHFFFAOYSA-N
MW398.93 g/mol
LogP-1.14
Rot. Bonds4

About 3-(1-benzylpiperidin-1-ium-4-yl)-3-phenylpiperidine-2,6-dione chloride

3-(1-benzylpiperidin-1-ium-4-yl)-3-phenylpiperidine-2,6-dione chloride (PubChem CID 44660607) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-1-ium-4-yl)-3-phenylpiperidine-2,6-dione chloride.

Molecular Properties

Compound Name3-(1-benzylpiperidin-1-ium-4-yl)-3-phenylpiperidine-2,6-dione chloride
PubChem CID44660607
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name3-(1-benzylpiperidin-1-ium-4-yl)-3-phenylpiperidine-2,6-dione chloride
SMILESO=C1CCC(c2ccccc2)(C2CC[NH+](Cc3ccccc3)CC2)C(=O)N1.[Cl-]
InChIInChI=1S/C23H26N2O2.ClH/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18;/h1-10,20H,11-17H2,(H,24,26,27);1H
InChIKeyXSOOSXRNMDUWEM-UHFFFAOYSA-N
XLogP-1.14
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-1-ium-4-yl)-3-phenylpiperidine-2,6-dione chloride?
The IUPAC name of 3-(1-benzylpiperidin-1-ium-4-yl)-3-phenylpiperidine-2,6-dione chloride (CID 44660607) is 3-(1-benzylpiperidin-1-ium-4-yl)-3-phenylpiperidine-2,6-dione chloride.
What is the SMILES notation for 3-(1-benzylpiperidin-1-ium-4-yl)-3-phenylpiperidine-2,6-dione chloride?
The canonical SMILES for 3-(1-benzylpiperidin-1-ium-4-yl)-3-phenylpiperidine-2,6-dione chloride is O=C1CCC(c2ccccc2)(C2CC[NH+](Cc3ccccc3)CC2)C(=O)N1.[Cl-].
What is the InChIKey of 3-(1-benzylpiperidin-1-ium-4-yl)-3-phenylpiperidine-2,6-dione chloride?
The InChIKey is XSOOSXRNMDUWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2.ClH/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18;/h1-10,20H,11-17H2,(H,24,26,27);1H.
What are the key properties of 3-(1-benzylpiperidin-1-ium-4-yl)-3-phenylpiperidine-2,6-dione chloride?
3-(1-benzylpiperidin-1-ium-4-yl)-3-phenylpiperidine-2,6-dione chloride has a molecular weight of 398.93 g/mol, XLogP of -1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-1-ium-4-yl)-3-phenylpiperidine-2,6-dione chloride is sourced from PubChem (CID 44660607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).