[(1S)-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate

C38H42Cl2N3O6S+ — CID 131968556

About [(1S)-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate

[(1S)-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 131968556) has the molecular formula C38H42Cl2N3O6S+ and a molecular weight of 739.74 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 131968556
• Molecular Formula: C38H42Cl2N3O6S+
• Molecular Weight: 739.74 g/mol
• Exact Mass: 738.22
• IUPAC Name: [(1S)-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+](C)cc2Cl)OC(=O)c2ccc(CNC(CC(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
• InChI: InChI=1S/C38H42Cl2N3O6S/c1-42-21-29(39)28(30(40)22-42)18-33(26-9-11-32(46-2)34(17-26)47-3)49-38(45)36-12-10-27(50-36)20-41-31(24-7-5-4-6-8-24)19-37(44)48-35-23-43-15-13-25(35)14-16-43/h4-12,17,21-22,25,31,33,35,41H,13-16,18-20,23H2,1-3H3/q+1/t31?,33-,35-/m0/s1
• InChIKey: HJAZVBDXNLEFEG-KMGWEWSLSA-N
• XLogP: 6.90
• TPSA: 90.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.74
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate?

The IUPAC name of [(1S)-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate (CID 131968556) is [(1S)-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate?

The canonical SMILES for [(1S)-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate is COc1ccc([C@H](Cc2c(Cl)c[n+](C)cc2Cl)OC(=O)c2ccc(CNC(CC(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC.

What is the InChIKey of [(1S)-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate?

The InChIKey is HJAZVBDXNLEFEG-KMGWEWSLSA-N. The full InChI is InChI=1S/C38H42Cl2N3O6S/c1-42-21-29(39)28(30(40)22-42)18-33(26-9-11-32(46-2)34(17-26)47-3)49-38(45)36-12-10-27(50-36)20-41-31(24-7-5-4-6-8-24)19-37(44)48-35-23-43-15-13-25(35)14-16-43/h4-12,17,21-22,25,31,33,35,41H,13-16,18-20,23H2,1-3H3/q+1/t31?,33-,35-/m0/s1.

What are the key properties of [(1S)-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate?

[(1S)-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 739.74 g/mol, XLogP of 6.90, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 131968556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).