pentadecan-8-yl 8-[3-[(1-hydrazinyl-2-imino-3-methylpentylidene)amino]propyl-(8-oxooctyl)amino]octanoate

C40H79N5O3 — CID 176570990

About pentadecan-8-yl 8-[3-[(1-hydrazinyl-2-imino-3-methylpentylidene)amino]propyl-(8-oxooctyl)amino]octanoate

pentadecan-8-yl 8-[3-[(1-hydrazinyl-2-imino-3-methylpentylidene)amino]propyl-(8-oxooctyl)amino]octanoate (PubChem CID 176570990) has the molecular formula C40H79N5O3 and a molecular weight of 678.10 g/mol. Its IUPAC name is pentadecan-8-yl 8-[3-[(1-hydrazinyl-2-imino-3-methylpentylidene)amino]propyl-(8-oxooctyl)amino]octanoate.

Molecular Properties

• Compound Name: pentadecan-8-yl 8-[3-[(1-hydrazinyl-2-imino-3-methylpentylidene)amino]propyl-(8-oxooctyl)amino]octanoate
• PubChem CID: 176570990
• Molecular Formula: C40H79N5O3
• Molecular Weight: 678.10 g/mol
• Exact Mass: 677.62
• IUPAC Name: pentadecan-8-yl 8-[3-[(1-hydrazinyl-2-imino-3-methylpentylidene)amino]propyl-(8-oxooctyl)amino]octanoate
• SMILES: [H]/N=C(C(=N/CCCN(CCCCCCCC=O)CCCCCCCC(=O)OC(CCCCCCC)CCCCCCC)/NN)\C(C)CC
• InChI: InChI=1S/C40H79N5O3/c1-5-8-10-15-21-28-37(29-22-16-11-9-6-2)48-38(47)30-23-17-14-19-25-33-45(32-24-18-12-13-20-26-35-46)34-27-31-43-40(44-42)39(41)36(4)7-3/h35-37,41H,5-34,42H2,1-4H3,(H,43,44)/b41-39+
• InChIKey: URSMRMQVEKGBOI-OHYVAXEESA-N
• XLogP: 10.12
• TPSA: 120.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.10
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 pentadecan-8-yl 8-[3-[(1-hydrazinyl-2-imino-3-methylpentylidene)amino]propyl-(8-oxooctyl)amino]octanoate?

The IUPAC name of pentadecan-8-yl 8-[3-[(1-hydrazinyl-2-imino-3-methylpentylidene)amino]propyl-(8-oxooctyl)amino]octanoate (CID 176570990) is pentadecan-8-yl 8-[3-[(1-hydrazinyl-2-imino-3-methylpentylidene)amino]propyl-(8-oxooctyl)amino]octanoate.

What is the SMILES notation for pentadecan-8-yl 8-[3-[(1-hydrazinyl-2-imino-3-methylpentylidene)amino]propyl-(8-oxooctyl)amino]octanoate?

The canonical SMILES for pentadecan-8-yl 8-[3-[(1-hydrazinyl-2-imino-3-methylpentylidene)amino]propyl-(8-oxooctyl)amino]octanoate is [H]/N=C(C(=N/CCCN(CCCCCCCC=O)CCCCCCCC(=O)OC(CCCCCCC)CCCCCCC)/NN)\C(C)CC.

What is the InChIKey of pentadecan-8-yl 8-[3-[(1-hydrazinyl-2-imino-3-methylpentylidene)amino]propyl-(8-oxooctyl)amino]octanoate?

The InChIKey is URSMRMQVEKGBOI-OHYVAXEESA-N. The full InChI is InChI=1S/C40H79N5O3/c1-5-8-10-15-21-28-37(29-22-16-11-9-6-2)48-38(47)30-23-17-14-19-25-33-45(32-24-18-12-13-20-26-35-46)34-27-31-43-40(44-42)39(41)36(4)7-3/h35-37,41H,5-34,42H2,1-4H3,(H,43,44)/b41-39+.

What are the key properties of pentadecan-8-yl 8-[3-[(1-hydrazinyl-2-imino-3-methylpentylidene)amino]propyl-(8-oxooctyl)amino]octanoate?

pentadecan-8-yl 8-[3-[(1-hydrazinyl-2-imino-3-methylpentylidene)amino]propyl-(8-oxooctyl)amino]octanoate has a molecular weight of 678.10 g/mol, XLogP of 10.12, 36 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pentadecan-8-yl 8-[3-[(1-hydrazinyl-2-imino-3-methylpentylidene)amino]propyl-(8-oxooctyl)amino]octanoate is sourced from PubChem (CID 176570990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).