[(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide

C30H39BrN2O3 — CID 87351401

About [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide

[(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide (PubChem CID 87351401) has the molecular formula C30H39BrN2O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide.

Molecular Properties

• Compound Name: [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
• PubChem CID: 87351401
• Molecular Formula: C30H39BrN2O3
• Molecular Weight: 555.56 g/mol
• Exact Mass: 554.21
• IUPAC Name: [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
• SMILES: Cc1ccccc1NC(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2.[Br-]
• InChI: InChI=1S/C30H38N2O3.BrH/c1-23-11-7-8-14-26(23)31-28(33)22-32-19-15-24(16-20-32)27(21-32)35-29(34)30(17-9-2-3-10-18-30)25-12-5-4-6-13-25;/h4-8,11-14,24,27H,2-3,9-10,15-22H2,1H3;1H/t24?,27-,32?;/m0./s1
• InChIKey: FXVQCJVHWVZEMS-GLSBDXMNSA-N
• XLogP: 2.38
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?

The IUPAC name of [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide (CID 87351401) is [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide.

What is the SMILES notation for [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?

The canonical SMILES for [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide is Cc1ccccc1NC(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2.[Br-].

What is the InChIKey of [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?

The InChIKey is FXVQCJVHWVZEMS-GLSBDXMNSA-N. The full InChI is InChI=1S/C30H38N2O3.BrH/c1-23-11-7-8-14-26(23)31-28(33)22-32-19-15-24(16-20-32)27(21-32)35-29(34)30(17-9-2-3-10-18-30)25-12-5-4-6-13-25;/h4-8,11-14,24,27H,2-3,9-10,15-22H2,1H3;1H/t24?,27-,32?;/m0./s1.

What are the key properties of [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?

[(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide has a molecular weight of 555.56 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide is sourced from PubChem (CID 87351401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).