heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate

C40H74N4O4 — CID 168924434

About heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate

heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate (PubChem CID 168924434) has the molecular formula C40H74N4O4 and a molecular weight of 675.06 g/mol. Its IUPAC name is heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate.

Molecular Properties

• Compound Name: heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate
• PubChem CID: 168924434
• Molecular Formula: C40H74N4O4
• Molecular Weight: 675.06 g/mol
• Exact Mass: 674.57
• IUPAC Name: heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate
• SMILES: CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC=O)CCCNc1cc(=O)[nH]cn1
• InChI: InChI=1S/C40H74N4O4/c1-3-5-7-9-14-20-27-37(28-21-15-10-8-6-4-2)48-40(47)29-22-16-13-18-24-32-44(31-23-17-11-12-19-25-34-45)33-26-30-41-38-35-39(46)43-36-42-38/h34-37H,3-33H2,1-2H3,(H2,41,42,43,46)
• InChIKey: MSZPHTUUPWAEIV-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.06
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate?

The IUPAC name of heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate (CID 168924434) is heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate.

What is the SMILES notation for heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate?

The canonical SMILES for heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC=O)CCCNc1cc(=O)[nH]cn1.

What is the InChIKey of heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate?

The InChIKey is MSZPHTUUPWAEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74N4O4/c1-3-5-7-9-14-20-27-37(28-21-15-10-8-6-4-2)48-40(47)29-22-16-13-18-24-32-44(31-23-17-11-12-19-25-34-45)33-26-30-41-38-35-39(46)43-36-42-38/h34-37H,3-33H2,1-2H3,(H2,41,42,43,46).

What are the key properties of heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate?

heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate has a molecular weight of 675.06 g/mol, XLogP of 10.17, 36 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate is sourced from PubChem (CID 168924434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).