1-[3-[2-(4-benzylpyridin-1-ium-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone chloride

C36H39Cl3N2O2 — CID 15292460

About 1-[3-[2-(4-benzylpyridin-1-ium-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone chloride

1-[3-[2-(4-benzylpyridin-1-ium-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone chloride (PubChem CID 15292460) has the molecular formula C36H39Cl3N2O2 and a molecular weight of 638.08 g/mol. Its IUPAC name is 1-[3-[2-(4-benzylpyridin-1-ium-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone chloride.

Molecular Properties

• Compound Name: 1-[3-[2-(4-benzylpyridin-1-ium-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone chloride
• PubChem CID: 15292460
• Molecular Formula: C36H39Cl3N2O2
• Molecular Weight: 638.08 g/mol
• Exact Mass: 636.21
• IUPAC Name: 1-[3-[2-(4-benzylpyridin-1-ium-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone chloride
• SMILES: CC(C)Oc1cccc(CC(=O)N2CCCC(CC[n+]3ccc(Cc4ccccc4)cc3)(c3ccc(Cl)c(Cl)c3)C2)c1.[Cl-]
• InChI: InChI=1S/C36H39Cl2N2O2.ClH/c1-27(2)42-32-11-6-10-30(23-32)24-35(41)40-18-7-16-36(26-40,31-12-13-33(37)34(38)25-31)17-21-39-19-14-29(15-20-39)22-28-8-4-3-5-9-28;/h3-6,8-15,19-20,23,25,27H,7,16-18,21-22,24,26H2,1-2H3;1H/q+1;/p-1
• InChIKey: HFVWKXJGIOEUKV-UHFFFAOYSA-M
• XLogP: 4.86
• TPSA: 33.42 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.08
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-benzylpyridin-1-ium-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone chloride?

The IUPAC name of 1-[3-[2-(4-benzylpyridin-1-ium-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone chloride (CID 15292460) is 1-[3-[2-(4-benzylpyridin-1-ium-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone chloride.

What is the SMILES notation for 1-[3-[2-(4-benzylpyridin-1-ium-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone chloride?

The canonical SMILES for 1-[3-[2-(4-benzylpyridin-1-ium-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone chloride is CC(C)Oc1cccc(CC(=O)N2CCCC(CC[n+]3ccc(Cc4ccccc4)cc3)(c3ccc(Cl)c(Cl)c3)C2)c1.[Cl-].

What is the InChIKey of 1-[3-[2-(4-benzylpyridin-1-ium-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone chloride?

The InChIKey is HFVWKXJGIOEUKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H39Cl2N2O2.ClH/c1-27(2)42-32-11-6-10-30(23-32)24-35(41)40-18-7-16-36(26-40,31-12-13-33(37)34(38)25-31)17-21-39-19-14-29(15-20-39)22-28-8-4-3-5-9-28;/h3-6,8-15,19-20,23,25,27H,7,16-18,21-22,24,26H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 1-[3-[2-(4-benzylpyridin-1-ium-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone chloride?

1-[3-[2-(4-benzylpyridin-1-ium-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone chloride has a molecular weight of 638.08 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(4-benzylpyridin-1-ium-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone chloride is sourced from PubChem (CID 15292460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).