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

C77H116Cl4N2O21S2 — CID 160523931

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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]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-propoxyethoxy)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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]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-propoxyethoxy)ethoxy]hexan-3-one (PubChem CID 160523931) has the molecular formula C77H116Cl4N2O21S2 and a molecular weight of 1611.71 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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]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-propoxyethoxy)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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]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-propoxyethoxy)ethoxy]hexan-3-one
• PubChem CID: 160523931
• Molecular Formula: C77H116Cl4N2O21S2
• Molecular Weight: 1611.71 g/mol
• Exact Mass: 1608.63
• 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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]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-propoxyethoxy)ethoxy]hexan-3-one
• SMILES: CCCOCCOCCOCCC(=O)CCCOCCOCCOCCCS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.CCOCCOCCOCCOCCOCCOCCC(=O)CCCOCCOCCOCCCS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
• InChI: InChI=1S/C41H63Cl2NO12S.C36H53Cl2NO9S/c1-3-48-14-15-52-22-23-55-26-27-56-25-24-54-21-18-51-13-10-36(45)8-5-11-49-16-19-53-20-17-50-12-6-28-57(46,47)37-9-4-7-34(29-37)39-32-44(2)33-40-38(39)30-35(42)31-41(40)43;1-3-11-43-15-19-47-22-18-46-14-10-31(40)8-5-12-44-16-20-48-21-17-45-13-6-23-49(41,42)32-9-4-7-29(24-32)34-27-39(2)28-35-33(34)25-30(37)26-36(35)38/h4,7,9,29-31,39H,3,5-6,8,10-28,32-33H2,1-2H3;4,7,9,24-26,34H,3,5-6,8,10-23,27-28H2,1-2H3
• InChIKey: QUQLNJOMHWCEFZ-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 247.35 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 62
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1611.71
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]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-propoxyethoxy)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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]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-propoxyethoxy)ethoxy]hexan-3-one (CID 160523931) 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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]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-propoxyethoxy)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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]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-propoxyethoxy)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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]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-propoxyethoxy)ethoxy]hexan-3-one is CCCOCCOCCOCCC(=O)CCCOCCOCCOCCCS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.CCOCCOCCOCCOCCOCCOCCC(=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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]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-propoxyethoxy)ethoxy]hexan-3-one?

The InChIKey is QUQLNJOMHWCEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63Cl2NO12S.C36H53Cl2NO9S/c1-3-48-14-15-52-22-23-55-26-27-56-25-24-54-21-18-51-13-10-36(45)8-5-11-49-16-19-53-20-17-50-12-6-28-57(46,47)37-9-4-7-34(29-37)39-32-44(2)33-40-38(39)30-35(42)31-41(40)43;1-3-11-43-15-19-47-22-18-46-14-10-31(40)8-5-12-44-16-20-48-21-17-45-13-6-23-49(41,42)32-9-4-7-29(24-32)34-27-39(2)28-35-33(34)25-30(37)26-36(35)38/h4,7,9,29-31,39H,3,5-6,8,10-28,32-33H2,1-2H3;4,7,9,24-26,34H,3,5-6,8,10-23,27-28H2,1-2H3.

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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]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-propoxyethoxy)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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]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-propoxyethoxy)ethoxy]hexan-3-one has a molecular weight of 1611.71 g/mol, XLogP of 11.63, 62 rotatable bonds, 0 hydrogen bond donors, and 23 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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]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-propoxyethoxy)ethoxy]hexan-3-one is sourced from PubChem (CID 160523931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).