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

C30H39N2O3+ — CID 58348378

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

[(3R)-1-[2-(N-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 58348378) has the molecular formula C30H39N2O3+ and a molecular weight of 475.65 g/mol. Its IUPAC name is [(3R)-1-[2-(N-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-[2-(N-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
• PubChem CID: 58348378
• Molecular Formula: C30H39N2O3+
• Molecular Weight: 475.65 g/mol
• Exact Mass: 475.30
• IUPAC Name: [(3R)-1-[2-(N-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
• SMILES: CN(C(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)c1ccccc1
• InChI: InChI=1S/C30H39N2O3/c1-31(26-14-8-5-9-15-26)28(33)23-32-20-16-24(17-21-32)27(22-32)35-29(34)30(18-10-2-3-11-19-30)25-12-6-4-7-13-25/h4-9,12-15,24,27H,2-3,10-11,16-23H2,1H3/q+1/t24?,27-,32?/m0/s1
• InChIKey: HWWZLRTUULTFKE-KRXIBUGQSA-N
• XLogP: 5.09
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
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-(N-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?

The IUPAC name of [(3R)-1-[2-(N-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (CID 58348378) is [(3R)-1-[2-(N-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.

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

The canonical SMILES for [(3R)-1-[2-(N-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is CN(C(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)c1ccccc1.

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

The InChIKey is HWWZLRTUULTFKE-KRXIBUGQSA-N. The full InChI is InChI=1S/C30H39N2O3/c1-31(26-14-8-5-9-15-26)28(33)23-32-20-16-24(17-21-32)27(22-32)35-29(34)30(18-10-2-3-11-19-30)25-12-6-4-7-13-25/h4-9,12-15,24,27H,2-3,10-11,16-23H2,1H3/q+1/t24?,27-,32?/m0/s1.

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

[(3R)-1-[2-(N-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 475.65 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(N-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 58348378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).