2-[2-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate

C29H59NO10S — CID 88972229

About 2-[2-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate

2-[2-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate (PubChem CID 88972229) has the molecular formula C29H59NO10S and a molecular weight of 613.86 g/mol. Its IUPAC name is 2-[2-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 88972229
• Molecular Formula: C29H59NO10S
• Molecular Weight: 613.86 g/mol
• Exact Mass: 613.39
• IUPAC Name: 2-[2-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate
• SMILES: O=C(NCCOCCOCCOCCO)OCCOCCOCCOCCOCCCCCCCCCCCCS
• InChI: InChI=1S/C29H59NO10S/c31-12-15-35-18-21-37-20-17-34-14-11-30-29(32)40-27-26-39-25-24-38-23-22-36-19-16-33-13-9-7-5-3-1-2-4-6-8-10-28-41/h31,41H,1-28H2,(H,30,32)
• InChIKey: BPBWBRBYXQHKLY-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 123.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.86
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 2-[2-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of 2-[2-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate (CID 88972229) is 2-[2-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for 2-[2-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for 2-[2-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate is O=C(NCCOCCOCCOCCO)OCCOCCOCCOCCOCCCCCCCCCCCCS.

What is the InChIKey of 2-[2-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is BPBWBRBYXQHKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59NO10S/c31-12-15-35-18-21-37-20-17-34-14-11-30-29(32)40-27-26-39-25-24-38-23-22-36-19-16-33-13-9-7-5-3-1-2-4-6-8-10-28-41/h31,41H,1-28H2,(H,30,32).

What are the key properties of 2-[2-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate?

2-[2-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 613.86 g/mol, XLogP of 3.65, 35 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 88972229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).