6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[6-[hydroxy(pentadecan-7-yloxy)methoxy]hexyl]amino]hexyl pentadecan-7-yl carbonate

C50H101NO9 — CID 170389987

About 6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[6-[hydroxy(pentadecan-7-yloxy)methoxy]hexyl]amino]hexyl pentadecan-7-yl carbonate

6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[6-[hydroxy(pentadecan-7-yloxy)methoxy]hexyl]amino]hexyl pentadecan-7-yl carbonate (PubChem CID 170389987) has the molecular formula C50H101NO9 and a molecular weight of 860.36 g/mol. Its IUPAC name is 6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[6-[hydroxy(pentadecan-7-yloxy)methoxy]hexyl]amino]hexyl pentadecan-7-yl carbonate.

Molecular Properties

• Compound Name: 6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[6-[hydroxy(pentadecan-7-yloxy)methoxy]hexyl]amino]hexyl pentadecan-7-yl carbonate
• PubChem CID: 170389987
• Molecular Formula: C50H101NO9
• Molecular Weight: 860.36 g/mol
• Exact Mass: 859.75
• IUPAC Name: 6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[6-[hydroxy(pentadecan-7-yloxy)methoxy]hexyl]amino]hexyl pentadecan-7-yl carbonate
• SMILES: CCCCCCCCC(CCCCCC)OC(=O)OCCCCCCN(CCCCCCOC(O)OC(CCCCCC)CCCCCCCC)CCOCCOCCO
• InChI: InChI=1S/C50H101NO9/c1-5-9-13-17-19-27-35-47(33-25-15-11-7-3)59-49(53)57-41-31-23-21-29-37-51(39-43-55-45-46-56-44-40-52)38-30-22-24-32-42-58-50(54)60-48(34-26-16-12-8-4)36-28-20-18-14-10-6-2/h47-49,52-53H,5-46H2,1-4H3
• InChIKey: IDCKIXKOXAIKKE-UHFFFAOYSA-N
• XLogP: 13.08
• TPSA: 116.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 50
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.36
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[6-[hydroxy(pentadecan-7-yloxy)methoxy]hexyl]amino]hexyl pentadecan-7-yl carbonate?

The IUPAC name of 6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[6-[hydroxy(pentadecan-7-yloxy)methoxy]hexyl]amino]hexyl pentadecan-7-yl carbonate (CID 170389987) is 6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[6-[hydroxy(pentadecan-7-yloxy)methoxy]hexyl]amino]hexyl pentadecan-7-yl carbonate.

What is the SMILES notation for 6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[6-[hydroxy(pentadecan-7-yloxy)methoxy]hexyl]amino]hexyl pentadecan-7-yl carbonate?

The canonical SMILES for 6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[6-[hydroxy(pentadecan-7-yloxy)methoxy]hexyl]amino]hexyl pentadecan-7-yl carbonate is CCCCCCCCC(CCCCCC)OC(=O)OCCCCCCN(CCCCCCOC(O)OC(CCCCCC)CCCCCCCC)CCOCCOCCO.

What is the InChIKey of 6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[6-[hydroxy(pentadecan-7-yloxy)methoxy]hexyl]amino]hexyl pentadecan-7-yl carbonate?

The InChIKey is IDCKIXKOXAIKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H101NO9/c1-5-9-13-17-19-27-35-47(33-25-15-11-7-3)59-49(53)57-41-31-23-21-29-37-51(39-43-55-45-46-56-44-40-52)38-30-22-24-32-42-58-50(54)60-48(34-26-16-12-8-4)36-28-20-18-14-10-6-2/h47-49,52-53H,5-46H2,1-4H3.

What are the key properties of 6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[6-[hydroxy(pentadecan-7-yloxy)methoxy]hexyl]amino]hexyl pentadecan-7-yl carbonate?

6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[6-[hydroxy(pentadecan-7-yloxy)methoxy]hexyl]amino]hexyl pentadecan-7-yl carbonate has a molecular weight of 860.36 g/mol, XLogP of 13.08, 50 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[6-[hydroxy(pentadecan-7-yloxy)methoxy]hexyl]amino]hexyl pentadecan-7-yl carbonate is sourced from PubChem (CID 170389987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).