benzyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide

C35H42N4O4S — CID 24969328

About benzyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide

benzyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide (PubChem CID 24969328) has the molecular formula C35H42N4O4S and a molecular weight of 614.81 g/mol. Its IUPAC name is benzyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide.

Molecular Properties

• Compound Name: benzyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
• PubChem CID: 24969328
• Molecular Formula: C35H42N4O4S
• Molecular Weight: 614.81 g/mol
• Exact Mass: 614.29
• IUPAC Name: benzyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
• SMILES: COc1ccc2[n-]c([S@@](=O)Cc3ncc(C)c(OC)c3C)nc2c1.C[C@H]([C@@H](O)c1ccccc1)[N+](C)(C)Cc1ccccc1
• InChI: InChI=1S/C18H24NO.C17H18N3O3S/c1-15(18(20)17-12-8-5-9-13-17)19(2,3)14-16-10-6-4-7-11-16;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/h4-13,15,18,20H,14H2,1-3H3;5-8H,9H2,1-4H3/q+1;-1/t15-,18-;24-/m10/s1
• InChIKey: IYIGDGZBEDYJMM-JSYMNDHRSA-N
• XLogP: 5.91
• TPSA: 95.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.81
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide?

The IUPAC name of benzyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide (CID 24969328) is benzyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide.

What is the SMILES notation for benzyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide?

The canonical SMILES for benzyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide is COc1ccc2[n-]c([S@@](=O)Cc3ncc(C)c(OC)c3C)nc2c1.C[C@H]([C@@H](O)c1ccccc1)[N+](C)(C)Cc1ccccc1.

What is the InChIKey of benzyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide?

The InChIKey is IYIGDGZBEDYJMM-JSYMNDHRSA-N. The full InChI is InChI=1S/C18H24NO.C17H18N3O3S/c1-15(18(20)17-12-8-5-9-13-17)19(2,3)14-16-10-6-4-7-11-16;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/h4-13,15,18,20H,14H2,1-3H3;5-8H,9H2,1-4H3/q+1;-1/t15-,18-;24-/m10/s1.

What are the key properties of benzyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide?

benzyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide has a molecular weight of 614.81 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide is sourced from PubChem (CID 24969328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).