(S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

C37H44N5O4S+ — CID 68811588

About (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

(S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (PubChem CID 68811588) has the molecular formula C37H44N5O4S+ and a molecular weight of 654.86 g/mol. Its IUPAC name is (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.

Molecular Properties

• Compound Name: (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
• PubChem CID: 68811588
• Molecular Formula: C37H44N5O4S+
• Molecular Weight: 654.86 g/mol
• Exact Mass: 654.31
• IUPAC Name: (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
• SMILES: C=C[C@H]1C[N+]2(C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1
• InChI: InChI=1S/C20H25N2O.C17H19N3O3S/c1-3-14-13-22(2)11-9-15(14)12-19(22)20(23)17-8-10-21-18-7-5-4-6-16(17)18;1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h3-8,10,14-15,19-20,23H,1,9,11-13H2,2H3;5-8H,9H2,1-4H3,(H,19,20)/q+1;/t14-,15-,19+,20-,22?;24-/m00/s1
• InChIKey: MAEIMDKCUZLNSB-OVZXGJCHSA-N
• XLogP: 6.21
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.86
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?

The IUPAC name of (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (CID 68811588) is (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.

What is the SMILES notation for (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?

The canonical SMILES for (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is C=C[C@H]1C[N+]2(C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.

What is the InChIKey of (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?

The InChIKey is MAEIMDKCUZLNSB-OVZXGJCHSA-N. The full InChI is InChI=1S/C20H25N2O.C17H19N3O3S/c1-3-14-13-22(2)11-9-15(14)12-19(22)20(23)17-8-10-21-18-7-5-4-6-16(17)18;1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h3-8,10,14-15,19-20,23H,1,9,11-13H2,2H3;5-8H,9H2,1-4H3,(H,19,20)/q+1;/t14-,15-,19+,20-,22?;24-/m00/s1.

What are the key properties of (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?

(S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole has a molecular weight of 654.86 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 68811588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).