7-[[(3Z)-3-amino-3-hydrazinylidenepropyl]-(7-methoxyheptyl)amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate

C38H74N4O5 — CID 167145453

About 7-[[(3Z)-3-amino-3-hydrazinylidenepropyl]-(7-methoxyheptyl)amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate

7-[[(3Z)-3-amino-3-hydrazinylidenepropyl]-(7-methoxyheptyl)amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate (PubChem CID 167145453) has the molecular formula C38H74N4O5 and a molecular weight of 667.03 g/mol. Its IUPAC name is 7-[[(3Z)-3-amino-3-hydrazinylidenepropyl]-(7-methoxyheptyl)amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate.

Molecular Properties

• Compound Name: 7-[[(3Z)-3-amino-3-hydrazinylidenepropyl]-(7-methoxyheptyl)amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
• PubChem CID: 167145453
• Molecular Formula: C38H74N4O5
• Molecular Weight: 667.03 g/mol
• Exact Mass: 666.57
• IUPAC Name: 7-[[(3Z)-3-amino-3-hydrazinylidenepropyl]-(7-methoxyheptyl)amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
• SMILES: CC/C=C\CCCCOC(CCC(=O)OCCCCCCCN(CCCCCCCOC)CC/C(N)=N/N)OCCCC/C=C\CC
• InChI: InChI=1S/C38H74N4O5/c1-4-6-8-10-17-24-34-46-38(47-35-25-18-11-9-7-5-2)27-26-37(43)45-33-23-19-13-15-21-30-42(31-28-36(39)41-40)29-20-14-12-16-22-32-44-3/h6-9,38H,4-5,10-35,40H2,1-3H3,(H2,39,41)/b8-6-,9-7-
• InChIKey: ZNJBJGZGSBPLJM-VRHVFUOLSA-N
• XLogP: 8.41
• TPSA: 121.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.03
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(3Z)-3-amino-3-hydrazinylidenepropyl]-(7-methoxyheptyl)amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?

The IUPAC name of 7-[[(3Z)-3-amino-3-hydrazinylidenepropyl]-(7-methoxyheptyl)amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate (CID 167145453) is 7-[[(3Z)-3-amino-3-hydrazinylidenepropyl]-(7-methoxyheptyl)amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate.

What is the SMILES notation for 7-[[(3Z)-3-amino-3-hydrazinylidenepropyl]-(7-methoxyheptyl)amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?

The canonical SMILES for 7-[[(3Z)-3-amino-3-hydrazinylidenepropyl]-(7-methoxyheptyl)amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate is CC/C=C\CCCCOC(CCC(=O)OCCCCCCCN(CCCCCCCOC)CC/C(N)=N/N)OCCCC/C=C\CC.

What is the InChIKey of 7-[[(3Z)-3-amino-3-hydrazinylidenepropyl]-(7-methoxyheptyl)amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?

The InChIKey is ZNJBJGZGSBPLJM-VRHVFUOLSA-N. The full InChI is InChI=1S/C38H74N4O5/c1-4-6-8-10-17-24-34-46-38(47-35-25-18-11-9-7-5-2)27-26-37(43)45-33-23-19-13-15-21-30-42(31-28-36(39)41-40)29-20-14-12-16-22-32-44-3/h6-9,38H,4-5,10-35,40H2,1-3H3,(H2,39,41)/b8-6-,9-7-.

What are the key properties of 7-[[(3Z)-3-amino-3-hydrazinylidenepropyl]-(7-methoxyheptyl)amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?

7-[[(3Z)-3-amino-3-hydrazinylidenepropyl]-(7-methoxyheptyl)amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate has a molecular weight of 667.03 g/mol, XLogP of 8.41, 36 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3Z)-3-amino-3-hydrazinylidenepropyl]-(7-methoxyheptyl)amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate is sourced from PubChem (CID 167145453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).