About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[2-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[2-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide (PubChem CID 158529345) has the molecular formula C40H43Cl2F2N3O7S
and a molecular weight of 818.77 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[2-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide.
Analyze [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[2-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[2-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide?
The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[2-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide (CID 158529345) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[2-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide.
What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[2-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide?
The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[2-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide is O=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc(CNC(C(=O)OCC23CCN(CC2)CC3)c2ccccc2)s1.[OH-].
What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[2-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide?
The InChIKey is CSTKEWSVTROHBJ-YCNJMZBCSA-N. The full InChI is InChI=1S/C40H41Cl2F2N3O6S.H2O/c41-30-21-45-22-31(42)29(30)19-33(27-8-10-32(53-39(43)44)34(18-27)50-23-25-6-7-25)52-37(48)35-11-9-28(54-35)20-46-36(26-4-2-1-3-5-26)38(49)51-24-40-12-15-47(16-13-40)17-14-40;/h1-5,8-11,18,21-22,25,33,36,39,46H,6-7,12-17,19-20,23-24H2;1H2/t33-,36?;/m0./s1.
What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[2-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide?
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[2-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide has a molecular weight of 818.77 g/mol, XLogP of 8.08, 17 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-dichloropyridin-1-ium-4-yl)ethyl] 5-[[[2-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate hydroxide is sourced from PubChem (CID 158529345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).