N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybutanediamide

C36H54Cl2N4O12S — CID 118011678

About N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybutanediamide

N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybutanediamide (PubChem CID 118011678) has the molecular formula C36H54Cl2N4O12S and a molecular weight of 837.82 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybutanediamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybutanediamide
• PubChem CID: 118011678
• Molecular Formula: C36H54Cl2N4O12S
• Molecular Weight: 837.82 g/mol
• Exact Mass: 836.28
• IUPAC Name: N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybutanediamide
• SMILES: CCOCCOCCOCCNC(=O)C(O)C(O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
• InChI: InChI=1S/C36H54Cl2N4O12S/c1-3-49-13-14-53-18-15-50-10-7-39-35(45)33(43)34(44)36(46)40-8-11-51-16-19-54-20-17-52-12-9-41-55(47,48)28-6-4-5-26(21-28)30-24-42(2)25-31-29(30)22-27(37)23-32(31)38/h4-6,21-23,30,33-34,41,43-44H,3,7-20,24-25H2,1-2H3,(H,39,45)(H,40,46)
• InChIKey: IZVLGRVALIIOQP-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 203.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.82
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybutanediamide?

The IUPAC name of N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybutanediamide (CID 118011678) is N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybutanediamide.

What is the SMILES notation for N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybutanediamide?

The canonical SMILES for N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybutanediamide is CCOCCOCCOCCNC(=O)C(O)C(O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.

What is the InChIKey of N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybutanediamide?

The InChIKey is IZVLGRVALIIOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54Cl2N4O12S/c1-3-49-13-14-53-18-15-50-10-7-39-35(45)33(43)34(44)36(46)40-8-11-51-16-19-54-20-17-52-12-9-41-55(47,48)28-6-4-5-26(21-28)30-24-42(2)25-31-29(30)22-27(37)23-32(31)38/h4-6,21-23,30,33-34,41,43-44H,3,7-20,24-25H2,1-2H3,(H,39,45)(H,40,46).

What are the key properties of N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybutanediamide?

N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybutanediamide has a molecular weight of 837.82 g/mol, XLogP of 0.92, 28 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybutanediamide is sourced from PubChem (CID 118011678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).