3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate

C76H150N2O7S2 — CID 178033314

About 3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate

3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate (PubChem CID 178033314) has the molecular formula C76H150N2O7S2 and a molecular weight of 1268.18 g/mol. Its IUPAC name is 3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate.

Molecular Properties

• Compound Name: 3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate
• PubChem CID: 178033314
• Molecular Formula: C76H150N2O7S2
• Molecular Weight: 1268.18 g/mol
• Exact Mass: 1267.09
• IUPAC Name: 3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate
• SMILES: CCCCCC(CCCCC)CCOC(=O)CCCCCCCCN(CCCO)CCCCSSCCCN(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCCCCCCCC(=O)OCCC(CCCCC)CCCCC
• InChI: InChI=1S/C76H150N2O7S2/c1-7-13-31-47-71(48-32-14-8-2)56-66-83-74(80)53-37-25-19-22-28-40-59-77(63-45-65-79)62-43-44-69-86-87-70-46-64-78(60-41-29-23-20-26-38-54-75(81)84-67-57-72(49-33-15-9-3)50-34-16-10-4)61-42-30-24-21-27-39-55-76(82)85-68-58-73(51-35-17-11-5)52-36-18-12-6/h71-73,79H,7-70H2,1-6H3
• InChIKey: OTFJGGOEHDZXAX-UHFFFAOYSA-N
• XLogP: 22.85
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 73
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.18
LogP ≤ 5	22.85
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'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate?

The IUPAC name of 3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate (CID 178033314) is 3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate.

What is the SMILES notation for 3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate?

The canonical SMILES for 3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCCN(CCCO)CCCCSSCCCN(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCCCCCCCC(=O)OCCC(CCCCC)CCCCC.

What is the InChIKey of 3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate?

The InChIKey is OTFJGGOEHDZXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H150N2O7S2/c1-7-13-31-47-71(48-32-14-8-2)56-66-83-74(80)53-37-25-19-22-28-40-59-77(63-45-65-79)62-43-44-69-86-87-70-46-64-78(60-41-29-23-20-26-38-54-75(81)84-67-57-72(49-33-15-9-3)50-34-16-10-4)61-42-30-24-21-27-39-55-76(82)85-68-58-73(51-35-17-11-5)52-36-18-12-6/h71-73,79H,7-70H2,1-6H3.

What are the key properties of 3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate?

3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate has a molecular weight of 1268.18 g/mol, XLogP of 22.85, 73 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate is sourced from PubChem (CID 178033314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).