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

C30H27Cl2N3O6 — CID 162327854

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

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate hydroxide (PubChem CID 162327854) has the molecular formula C30H27Cl2N3O6 and a molecular weight of 596.47 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate hydroxide.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate hydroxide
• PubChem CID: 162327854
• Molecular Formula: C30H27Cl2N3O6
• Molecular Weight: 596.47 g/mol
• Exact Mass: 595.13
• IUPAC Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate hydroxide
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNc3cc(O)cc(C#N)c3)cc2)cc1OC.[OH-]
• InChI: InChI=1S/C30H25Cl2N3O5.H2O/c1-38-27-8-7-21(11-29(27)39-2)28(13-24-25(31)16-34-17-26(24)32)40-30(37)20-5-3-18(4-6-20)15-35-22-9-19(14-33)10-23(36)12-22;/h3-12,16-17,28,35-36H,13,15H2,1-2H3;1H2/t28-;/m0./s1
• InChIKey: OTDNUTOHWHJBLN-JCOPYZAKSA-N
• XLogP: 5.98
• TPSA: 144.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.47
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-cyano-5-hydroxyanilino)methyl]benzoate hydroxide?

The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate hydroxide (CID 162327854) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate hydroxide.

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

The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate hydroxide is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNc3cc(O)cc(C#N)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-cyano-5-hydroxyanilino)methyl]benzoate hydroxide?

The InChIKey is OTDNUTOHWHJBLN-JCOPYZAKSA-N. The full InChI is InChI=1S/C30H25Cl2N3O5.H2O/c1-38-27-8-7-21(11-29(27)39-2)28(13-24-25(31)16-34-17-26(24)32)40-30(37)20-5-3-18(4-6-20)15-35-22-9-19(14-33)10-23(36)12-22;/h3-12,16-17,28,35-36H,13,15H2,1-2H3;1H2/t28-;/m0./s1.

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

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate hydroxide has a molecular weight of 596.47 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-cyano-5-hydroxyanilino)methyl]benzoate hydroxide is sourced from PubChem (CID 162327854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).