(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate

C30H30ClN2O4+ — CID 123527378

About (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate

(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate (PubChem CID 123527378) has the molecular formula C30H30ClN2O4+ and a molecular weight of 518.03 g/mol. Its IUPAC name is (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate.

Molecular Properties

• Compound Name: (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate
• PubChem CID: 123527378
• Molecular Formula: C30H30ClN2O4+
• Molecular Weight: 518.03 g/mol
• Exact Mass: 517.19
• IUPAC Name: (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate
• SMILES: O=C(C[N+]12CCC(CC1)C(OC(=O)C(NC(=O)c1ccccc1)c1ccc(Cl)cc1)C2)c1ccccc1
• InChI: InChI=1S/C30H29ClN2O4/c31-25-13-11-23(12-14-25)28(32-29(35)24-9-5-2-6-10-24)30(36)37-27-20-33(17-15-22(27)16-18-33)19-26(34)21-7-3-1-4-8-21/h1-14,22,27-28H,15-20H2/p+1
• InChIKey: IEKQNXRLOABNJY-UHFFFAOYSA-O
• XLogP: 4.85
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.03
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate?

The IUPAC name of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate (CID 123527378) is (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate.

What is the SMILES notation for (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate?

The canonical SMILES for (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate is O=C(C[N+]12CCC(CC1)C(OC(=O)C(NC(=O)c1ccccc1)c1ccc(Cl)cc1)C2)c1ccccc1.

What is the InChIKey of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate?

The InChIKey is IEKQNXRLOABNJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H29ClN2O4/c31-25-13-11-23(12-14-25)28(32-29(35)24-9-5-2-6-10-24)30(36)37-27-20-33(17-15-22(27)16-18-33)19-26(34)21-7-3-1-4-8-21/h1-14,22,27-28H,15-20H2/p+1.

What are the key properties of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate?

(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate has a molecular weight of 518.03 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate is sourced from PubChem (CID 123527378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).