[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethyl] 2-[1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidin-3-yl]acetate

C52H55Cl2F2N4O9S+ — CID 130392234

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethyl] 2-[1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidin-3-yl]acetate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethyl] 2-[1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidin-3-yl]acetate (PubChem CID 130392234) has the molecular formula C52H55Cl2F2N4O9S+ and a molecular weight of 1021.00 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethyl] 2-[1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidin-3-yl]acetate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethyl] 2-[1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidin-3-yl]acetate
• PubChem CID: 130392234
• Molecular Formula: C52H55Cl2F2N4O9S+
• Molecular Weight: 1021.00 g/mol
• Exact Mass: 1019.30
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethyl] 2-[1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidin-3-yl]acetate
• SMILES: C[n+]1cc(Cl)c(C[C@H](OC(=O)CC2CN(S(=O)(=O)c3ccc(COc4cccc([C@@H](NC(=O)O[C@H]5CN6CCC5CC6)c5ccccc5)c4)cc3)C2)c2ccc(OC(F)F)c(OCC3CC3)c2)c(Cl)c1
• InChI: InChI=1S/C52H54Cl2F2N4O9S/c1-58-28-43(53)42(44(54)29-58)25-46(38-14-17-45(68-51(55)56)47(24-38)66-32-33-10-11-33)67-49(61)22-35-26-60(27-35)70(63,64)41-15-12-34(13-16-41)31-65-40-9-5-8-39(23-40)50(37-6-3-2-4-7-37)57-52(62)69-48-30-59-20-18-36(48)19-21-59/h2-9,12-17,23-24,28-29,33,35-36,46,48,50-51H,10-11,18-22,25-27,30-32H2,1H3/p+1/t46-,48-,50-/m0/s1
• InChIKey: VZQJQYXDPBPDMT-WRFBNMJTSA-O
• XLogP: 9.23
• TPSA: 136.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.00
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethyl] 2-[1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidin-3-yl]acetate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethyl] 2-[1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidin-3-yl]acetate (CID 130392234) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethyl] 2-[1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidin-3-yl]acetate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethyl] 2-[1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidin-3-yl]acetate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethyl] 2-[1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidin-3-yl]acetate is C[n+]1cc(Cl)c(C[C@H](OC(=O)CC2CN(S(=O)(=O)c3ccc(COc4cccc([C@@H](NC(=O)O[C@H]5CN6CCC5CC6)c5ccccc5)c4)cc3)C2)c2ccc(OC(F)F)c(OCC3CC3)c2)c(Cl)c1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethyl] 2-[1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidin-3-yl]acetate?

The InChIKey is VZQJQYXDPBPDMT-WRFBNMJTSA-O. The full InChI is InChI=1S/C52H54Cl2F2N4O9S/c1-58-28-43(53)42(44(54)29-58)25-46(38-14-17-45(68-51(55)56)47(24-38)66-32-33-10-11-33)67-49(61)22-35-26-60(27-35)70(63,64)41-15-12-34(13-16-41)31-65-40-9-5-8-39(23-40)50(37-6-3-2-4-7-37)57-52(62)69-48-30-59-20-18-36(48)19-21-59/h2-9,12-17,23-24,28-29,33,35-36,46,48,50-51H,10-11,18-22,25-27,30-32H2,1H3/p+1/t46-,48-,50-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethyl] 2-[1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidin-3-yl]acetate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethyl] 2-[1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidin-3-yl]acetate has a molecular weight of 1021.00 g/mol, XLogP of 9.23, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethyl] 2-[1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidin-3-yl]acetate is sourced from PubChem (CID 130392234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).