6-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-1-[2-(2-methoxyethoxy)ethoxy]hexan-3-one

C34H49Cl2NO9S — CID 162166402

About 6-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-1-[2-(2-methoxyethoxy)ethoxy]hexan-3-one

6-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-1-[2-(2-methoxyethoxy)ethoxy]hexan-3-one (PubChem CID 162166402) has the molecular formula C34H49Cl2NO9S and a molecular weight of 718.74 g/mol. Its IUPAC name is 6-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-1-[2-(2-methoxyethoxy)ethoxy]hexan-3-one.

Molecular Properties

• Compound Name: 6-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-1-[2-(2-methoxyethoxy)ethoxy]hexan-3-one
• PubChem CID: 162166402
• Molecular Formula: C34H49Cl2NO9S
• Molecular Weight: 718.74 g/mol
• Exact Mass: 717.25
• IUPAC Name: 6-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-1-[2-(2-methoxyethoxy)ethoxy]hexan-3-one
• SMILES: COCCOCCOCCC(=O)CCCOCCOCCOCCCS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
• InChI: InChI=1S/C34H49Cl2NO9S/c1-37-25-32(31-23-28(35)24-34(36)33(31)26-37)27-6-3-8-30(22-27)47(39,40)21-5-11-43-16-19-46-18-15-42-10-4-7-29(38)9-12-44-17-20-45-14-13-41-2/h3,6,8,22-24,32H,4-5,7,9-21,25-26H2,1-2H3
• InChIKey: FURQCFHCKRFHTC-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 109.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.74
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-1-[2-(2-methoxyethoxy)ethoxy]hexan-3-one?

The IUPAC name of 6-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-1-[2-(2-methoxyethoxy)ethoxy]hexan-3-one (CID 162166402) is 6-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-1-[2-(2-methoxyethoxy)ethoxy]hexan-3-one.

What is the SMILES notation for 6-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-1-[2-(2-methoxyethoxy)ethoxy]hexan-3-one?

The canonical SMILES for 6-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-1-[2-(2-methoxyethoxy)ethoxy]hexan-3-one is COCCOCCOCCC(=O)CCCOCCOCCOCCCS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.

What is the InChIKey of 6-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-1-[2-(2-methoxyethoxy)ethoxy]hexan-3-one?

The InChIKey is FURQCFHCKRFHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49Cl2NO9S/c1-37-25-32(31-23-28(35)24-34(36)33(31)26-37)27-6-3-8-30(22-27)47(39,40)21-5-11-43-16-19-46-18-15-42-10-4-7-29(38)9-12-44-17-20-45-14-13-41-2/h3,6,8,22-24,32H,4-5,7,9-21,25-26H2,1-2H3.

What are the key properties of 6-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-1-[2-(2-methoxyethoxy)ethoxy]hexan-3-one?

6-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-1-[2-(2-methoxyethoxy)ethoxy]hexan-3-one has a molecular weight of 718.74 g/mol, XLogP of 5.20, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-1-[2-(2-methoxyethoxy)ethoxy]hexan-3-one is sourced from PubChem (CID 162166402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).