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

C30H30ClN2O4+ — CID 123527378

IUPAC(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)C(NC(=O)c1ccccc1)c1ccc(Cl)cc1)C2)c1ccccc1
InChIInChI=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
InChIKeyIEKQNXRLOABNJY-UHFFFAOYSA-O
MW518.03 g/mol
LogP4.85
Rot. Bonds8

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 CID123527378
Molecular FormulaC30H30ClN2O4+
Molecular Weight518.03 g/mol
Exact Mass517.19
IUPAC Name(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)C(NC(=O)c1ccccc1)c1ccc(Cl)cc1)C2)c1ccccc1
InChIInChI=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
InChIKeyIEKQNXRLOABNJY-UHFFFAOYSA-O
XLogP4.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.03
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).