[1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate

C29H32F2N3O2S+ — CID 69278080

About [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate

[1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 69278080) has the molecular formula C29H32F2N3O2S+ and a molecular weight of 524.66 g/mol. Its IUPAC name is [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
• PubChem CID: 69278080
• Molecular Formula: C29H32F2N3O2S+
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.22
• IUPAC Name: [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
• SMILES: O=C(OC1C[N+]2(CCCSc3ccncc3)CCC1CC2)N(Cc1ccc(F)cc1)c1ccccc1F
• InChI: InChI=1S/C29H32F2N3O2S/c30-24-8-6-22(7-9-24)20-33(27-5-2-1-4-26(27)31)29(35)36-28-21-34(17-12-23(28)13-18-34)16-3-19-37-25-10-14-32-15-11-25/h1-2,4-11,14-15,23,28H,3,12-13,16-21H2/q+1
• InChIKey: MBLSNJWVCGGESJ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?

The IUPAC name of [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate (CID 69278080) is [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate.

What is the SMILES notation for [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?

The canonical SMILES for [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate is O=C(OC1C[N+]2(CCCSc3ccncc3)CCC1CC2)N(Cc1ccc(F)cc1)c1ccccc1F.

What is the InChIKey of [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?

The InChIKey is MBLSNJWVCGGESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N3O2S/c30-24-8-6-22(7-9-24)20-33(27-5-2-1-4-26(27)31)29(35)36-28-21-34(17-12-23(28)13-18-34)16-3-19-37-25-10-14-32-15-11-25/h1-2,4-11,14-15,23,28H,3,12-13,16-21H2/q+1.

What are the key properties of [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?

[1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 524.66 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 69278080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).