dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate

C67H131N3O8 — CID 58105644

About dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate

dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate (PubChem CID 58105644) has the molecular formula C67H131N3O8 and a molecular weight of 1106.80 g/mol. Its IUPAC name is dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate.

Molecular Properties

• Compound Name: dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate
• PubChem CID: 58105644
• Molecular Formula: C67H131N3O8
• Molecular Weight: 1106.80 g/mol
• Exact Mass: 1105.99
• IUPAC Name: dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate
• SMILES: CCCCCCCCCCCCOC(=O)CCCCCN(CCC(=O)OCCCCCCCCCCCC)CCN(CCNCCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC
• InChI: InChI=1S/C67H131N3O8/c1-5-9-13-17-21-25-29-33-37-44-60-75-64(71)48-42-41-43-54-69(55-50-66(73)77-62-46-39-35-31-27-23-19-15-11-7-3)58-59-70(56-51-67(74)78-63-47-40-36-32-28-24-20-16-12-8-4)57-53-68-52-49-65(72)76-61-45-38-34-30-26-22-18-14-10-6-2/h68H,5-63H2,1-4H3
• InChIKey: YQDBIBKRUZYUKT-UHFFFAOYSA-N
• XLogP: 17.77
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 65
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.80
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate?

The IUPAC name of dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate (CID 58105644) is dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate.

What is the SMILES notation for dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate?

The canonical SMILES for dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate is CCCCCCCCCCCCOC(=O)CCCCCN(CCC(=O)OCCCCCCCCCCCC)CCN(CCNCCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC.

What is the InChIKey of dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate?

The InChIKey is YQDBIBKRUZYUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H131N3O8/c1-5-9-13-17-21-25-29-33-37-44-60-75-64(71)48-42-41-43-54-69(55-50-66(73)77-62-46-39-35-31-27-23-19-15-11-7-3)58-59-70(56-51-67(74)78-63-47-40-36-32-28-24-20-16-12-8-4)57-53-68-52-49-65(72)76-61-45-38-34-30-26-22-18-14-10-6-2/h68H,5-63H2,1-4H3.

What are the key properties of dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate?

dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate has a molecular weight of 1106.80 g/mol, XLogP of 17.77, 65 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate is sourced from PubChem (CID 58105644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).