N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanamide

C26H54N2O8S3 — CID 90746811

About N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanamide

N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanamide (PubChem CID 90746811) has the molecular formula C26H54N2O8S3 and a molecular weight of 618.93 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanamide
• PubChem CID: 90746811
• Molecular Formula: C26H54N2O8S3
• Molecular Weight: 618.93 g/mol
• Exact Mass: 618.30
• IUPAC Name: N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanamide
• SMILES: COCCOCCNCCOCCOCCOCCOCCOCCNC(=O)CCCCC(S)C(CS)CS
• InChI: InChI=1S/C26H54N2O8S3/c1-30-12-13-31-9-6-27-7-10-32-14-16-34-18-20-36-21-19-35-17-15-33-11-8-28-26(29)5-3-2-4-25(39)24(22-37)23-38/h24-25,27,37-39H,2-23H2,1H3,(H,28,29)
• InChIKey: QYMCZZKDWAYROU-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 105.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.93
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanamide?

The IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanamide (CID 90746811) is N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanamide?

The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanamide is COCCOCCNCCOCCOCCOCCOCCOCCNC(=O)CCCCC(S)C(CS)CS.

What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanamide?

The InChIKey is QYMCZZKDWAYROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54N2O8S3/c1-30-12-13-31-9-6-27-7-10-32-14-16-34-18-20-36-21-19-35-17-15-33-11-8-28-26(29)5-3-2-4-25(39)24(22-37)23-38/h24-25,27,37-39H,2-23H2,1H3,(H,28,29).

What are the key properties of N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanamide?

N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanamide has a molecular weight of 618.93 g/mol, XLogP of 1.77, 32 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanamide is sourced from PubChem (CID 90746811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).