(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate bromide

C22H25BrCl2N2O2 — CID 11364052

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate bromide

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate bromide (PubChem CID 11364052) has the molecular formula C22H25BrCl2N2O2 and a molecular weight of 500.26 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate bromide.

Molecular Properties

• Compound Name: (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate bromide
• PubChem CID: 11364052
• Molecular Formula: C22H25BrCl2N2O2
• Molecular Weight: 500.26 g/mol
• Exact Mass: 498.05
• IUPAC Name: (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate bromide
• SMILES: C[N+]1(C)C2CCC1CC(OC(=O)Nc1ccc(Cl)cc1-c1cccc(Cl)c1)C2.[Br-]
• InChI: InChI=1S/C22H24Cl2N2O2.BrH/c1-26(2)17-7-8-18(26)13-19(12-17)28-22(27)25-21-9-6-16(24)11-20(21)14-4-3-5-15(23)10-14;/h3-6,9-11,17-19H,7-8,12-13H2,1-2H3;1H
• InChIKey: KHXDJWFEMKCGOD-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.26
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate bromide?

The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate bromide (CID 11364052) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate bromide.

What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate bromide?

The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate bromide is C[N+]1(C)C2CCC1CC(OC(=O)Nc1ccc(Cl)cc1-c1cccc(Cl)c1)C2.[Br-].

What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate bromide?

The InChIKey is KHXDJWFEMKCGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O2.BrH/c1-26(2)17-7-8-18(26)13-19(12-17)28-22(27)25-21-9-6-16(24)11-20(21)14-4-3-5-15(23)10-14;/h3-6,9-11,17-19H,7-8,12-13H2,1-2H3;1H.

What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate bromide?

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate bromide has a molecular weight of 500.26 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate bromide is sourced from PubChem (CID 11364052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).