[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-(3-formylphenyl)benzoate hydroxide

C29H25Cl2NO6 — CID 162336462

About [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-(3-formylphenyl)benzoate hydroxide

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-(3-formylphenyl)benzoate hydroxide (PubChem CID 162336462) has the molecular formula C29H25Cl2NO6 and a molecular weight of 554.43 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-(3-formylphenyl)benzoate hydroxide.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-(3-formylphenyl)benzoate hydroxide
• PubChem CID: 162336462
• Molecular Formula: C29H25Cl2NO6
• Molecular Weight: 554.43 g/mol
• Exact Mass: 553.11
• IUPAC Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-(3-formylphenyl)benzoate hydroxide
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(-c3cccc(C=O)c3)cc2)cc1OC.[OH-]
• InChI: InChI=1S/C29H23Cl2NO5.H2O/c1-35-26-11-10-22(13-28(26)36-2)27(14-23-24(30)15-32-16-25(23)31)37-29(34)20-8-6-19(7-9-20)21-5-3-4-18(12-21)17-33;/h3-13,15-17,27H,14H2,1-2H3;1H2/t27-;/m0./s1
• InChIKey: UVELVTOUAUFKAI-YCBFMBTMSA-N
• XLogP: 6.27
• TPSA: 105.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.43
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-(3-formylphenyl)benzoate hydroxide?

The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-(3-formylphenyl)benzoate hydroxide (CID 162336462) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-(3-formylphenyl)benzoate hydroxide.

What is the SMILES notation for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-(3-formylphenyl)benzoate hydroxide?

The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-(3-formylphenyl)benzoate hydroxide is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(-c3cccc(C=O)c3)cc2)cc1OC.[OH-].

What is the InChIKey of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-(3-formylphenyl)benzoate hydroxide?

The InChIKey is UVELVTOUAUFKAI-YCBFMBTMSA-N. The full InChI is InChI=1S/C29H23Cl2NO5.H2O/c1-35-26-11-10-22(13-28(26)36-2)27(14-23-24(30)15-32-16-25(23)31)37-29(34)20-8-6-19(7-9-20)21-5-3-4-18(12-21)17-33;/h3-13,15-17,27H,14H2,1-2H3;1H2/t27-;/m0./s1.

What are the key properties of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-(3-formylphenyl)benzoate hydroxide?

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-(3-formylphenyl)benzoate hydroxide has a molecular weight of 554.43 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-(3-formylphenyl)benzoate hydroxide is sourced from PubChem (CID 162336462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).