N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,2-dimethylpropanediamide

C37H57Cl2N5O8S — CID 135244888

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

N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,2-dimethylpropanediamide (PubChem CID 135244888) has the molecular formula C37H57Cl2N5O8S and a molecular weight of 802.86 g/mol. Its IUPAC name is N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,2-dimethylpropanediamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,2-dimethylpropanediamide
• PubChem CID: 135244888
• Molecular Formula: C37H57Cl2N5O8S
• Molecular Weight: 802.86 g/mol
• Exact Mass: 801.33
• IUPAC Name: N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,2-dimethylpropanediamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(SNCCOCCOCCOCCNC(=O)C(C)(C)C(=O)NCCOCCOCCOCCN)c2)C1
• InChI: InChI=1S/C37H57Cl2N5O8S/c1-37(2,35(45)41-8-12-48-16-20-51-19-15-47-11-7-40)36(46)42-9-13-49-17-21-52-22-18-50-14-10-43-53-30-6-4-5-28(23-30)32-26-44(3)27-33-31(32)24-29(38)25-34(33)39/h4-6,23-25,32,43H,7-22,26-27,40H2,1-3H3,(H,41,45)(H,42,46)
• InChIKey: XYEQSQZSKZHCNU-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 154.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.86
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,2-dimethylpropanediamide (CID 135244888) is N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,2-dimethylpropanediamide.

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

The canonical SMILES for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,2-dimethylpropanediamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(SNCCOCCOCCOCCNC(=O)C(C)(C)C(=O)NCCOCCOCCOCCN)c2)C1.

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

The InChIKey is XYEQSQZSKZHCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57Cl2N5O8S/c1-37(2,35(45)41-8-12-48-16-20-51-19-15-47-11-7-40)36(46)42-9-13-49-17-21-52-22-18-50-14-10-43-53-30-6-4-5-28(23-30)32-26-44(3)27-33-31(32)24-29(38)25-34(33)39/h4-6,23-25,32,43H,7-22,26-27,40H2,1-3H3,(H,41,45)(H,42,46).

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

N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,2-dimethylpropanediamide has a molecular weight of 802.86 g/mol, XLogP of 3.48, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,2-dimethylpropanediamide is sourced from PubChem (CID 135244888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).