nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate

C74H138N2O11 — CID 168955504

About nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate

nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate (PubChem CID 168955504) has the molecular formula C74H138N2O11 and a molecular weight of 1231.92 g/mol. Its IUPAC name is nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate.

Molecular Properties

• Compound Name: nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate
• PubChem CID: 168955504
• Molecular Formula: C74H138N2O11
• Molecular Weight: 1231.92 g/mol
• Exact Mass: 1231.03
• IUPAC Name: nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate
• SMILES: CC/C=C\CCCCOC(CCC(=O)OCCCCCCN(CCCCCCOC(=O)CCC(OCCCC/C=C\CC)OCCCC/C=C\CC)CCN(CCCO)CCCCCCCC(=O)OCCCCCCCCC)OCCCC/C=C\CC
• InChI: InChI=1S/C74H138N2O11/c1-6-11-16-21-26-36-43-63-81-70(78)51-39-28-27-29-40-58-76(59-50-62-77)61-60-75(56-41-30-37-44-64-82-71(79)52-54-73(84-66-46-32-22-17-12-7-2)85-67-47-33-23-18-13-8-3)57-42-31-38-45-65-83-72(80)53-55-74(86-68-48-34-24-19-14-9-4)87-69-49-35-25-20-15-10-5/h12-15,17-20,73-74,77H,6-11,16,21-69H2,1-5H3/b17-12-,18-13-,19-14-,20-15-
• InChIKey: MZSHHIWFIJRRPF-PGDWMVRZSA-N
• XLogP: 18.64
• TPSA: 142.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 70
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.92
LogP ≤ 5	18.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate?

The IUPAC name of nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate (CID 168955504) is nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate.

What is the SMILES notation for nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate?

The canonical SMILES for nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate is CC/C=C\CCCCOC(CCC(=O)OCCCCCCN(CCCCCCOC(=O)CCC(OCCCC/C=C\CC)OCCCC/C=C\CC)CCN(CCCO)CCCCCCCC(=O)OCCCCCCCCC)OCCCC/C=C\CC.

What is the InChIKey of nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate?

The InChIKey is MZSHHIWFIJRRPF-PGDWMVRZSA-N. The full InChI is InChI=1S/C74H138N2O11/c1-6-11-16-21-26-36-43-63-81-70(78)51-39-28-27-29-40-58-76(59-50-62-77)61-60-75(56-41-30-37-44-64-82-71(79)52-54-73(84-66-46-32-22-17-12-7-2)85-67-47-33-23-18-13-8-3)57-42-31-38-45-65-83-72(80)53-55-74(86-68-48-34-24-19-14-9-4)87-69-49-35-25-20-15-10-5/h12-15,17-20,73-74,77H,6-11,16,21-69H2,1-5H3/b17-12-,18-13-,19-14-,20-15-.

What are the key properties of nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate?

nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate has a molecular weight of 1231.92 g/mol, XLogP of 18.64, 70 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate is sourced from PubChem (CID 168955504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).