[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate

C26H41N2O2+ — CID 10279886

About [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate

[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate (PubChem CID 10279886) has the molecular formula C26H41N2O2+ and a molecular weight of 413.63 g/mol. Its IUPAC name is [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate.

Molecular Properties

• Compound Name: [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate
• PubChem CID: 10279886
• Molecular Formula: C26H41N2O2+
• Molecular Weight: 413.63 g/mol
• Exact Mass: 413.32
• IUPAC Name: [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate
• SMILES: C=CCCCN(C(=O)O[C@H]1C[N+]2(CCCCCCC)CCC1CC2)c1ccccc1
• InChI: InChI=1S/C26H41N2O2/c1-3-5-7-8-13-19-28-20-16-23(17-21-28)25(22-28)30-26(29)27(18-12-6-4-2)24-14-10-9-11-15-24/h4,9-11,14-15,23,25H,2-3,5-8,12-13,16-22H2,1H3/q+1/t23?,25-,28?/m0/s1
• InChIKey: LMDUVRPXNAFSFL-RXFKJLCSSA-N
• XLogP: 6.18
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.63
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate?

The IUPAC name of [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate (CID 10279886) is [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate.

What is the SMILES notation for [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate?

The canonical SMILES for [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate is C=CCCCN(C(=O)O[C@H]1C[N+]2(CCCCCCC)CCC1CC2)c1ccccc1.

What is the InChIKey of [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate?

The InChIKey is LMDUVRPXNAFSFL-RXFKJLCSSA-N. The full InChI is InChI=1S/C26H41N2O2/c1-3-5-7-8-13-19-28-20-16-23(17-21-28)25(22-28)30-26(29)27(18-12-6-4-2)24-14-10-9-11-15-24/h4,9-11,14-15,23,25H,2-3,5-8,12-13,16-22H2,1H3/q+1/t23?,25-,28?/m0/s1.

What are the key properties of [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate?

[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate has a molecular weight of 413.63 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate is sourced from PubChem (CID 10279886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).