12-[[5-[2-[2-[3-(diphosphanyl)-3-oxopropoxy]ethoxy]ethyl-[2-[2-(3-oxo-3-phosphanylpropoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid

C31H59N2O10P3 — CID 122631854

About 12-[[5-[2-[2-[3-(diphosphanyl)-3-oxopropoxy]ethoxy]ethyl-[2-[2-(3-oxo-3-phosphanylpropoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid

12-[[5-[2-[2-[3-(diphosphanyl)-3-oxopropoxy]ethoxy]ethyl-[2-[2-(3-oxo-3-phosphanylpropoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid (PubChem CID 122631854) has the molecular formula C31H59N2O10P3 and a molecular weight of 712.74 g/mol. Its IUPAC name is 12-[[5-[2-[2-[3-(diphosphanyl)-3-oxopropoxy]ethoxy]ethyl-[2-[2-(3-oxo-3-phosphanylpropoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid.

Molecular Properties

• Compound Name: 12-[[5-[2-[2-[3-(diphosphanyl)-3-oxopropoxy]ethoxy]ethyl-[2-[2-(3-oxo-3-phosphanylpropoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid
• PubChem CID: 122631854
• Molecular Formula: C31H59N2O10P3
• Molecular Weight: 712.74 g/mol
• Exact Mass: 712.34
• IUPAC Name: 12-[[5-[2-[2-[3-(diphosphanyl)-3-oxopropoxy]ethoxy]ethyl-[2-[2-(3-oxo-3-phosphanylpropoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid
• SMILES: O=C(O)CCCCCCCCCCC(=O)NCCCCC(=O)N(CCOCCOCCC(=O)P)CCOCCOCCC(=O)PP
• InChI: InChI=1S/C31H59N2O10P3/c34-27(11-7-5-3-1-2-4-6-8-13-29(36)37)32-16-10-9-12-28(35)33(17-21-42-25-23-40-19-14-30(38)44)18-22-43-26-24-41-20-15-31(39)46-45/h46H,1-26,44-45H2,(H,32,34)(H,36,37)
• InChIKey: FAFMKMSWVRVWNC-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 157.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.74
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[[5-[2-[2-[3-(diphosphanyl)-3-oxopropoxy]ethoxy]ethyl-[2-[2-(3-oxo-3-phosphanylpropoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid?

The IUPAC name of 12-[[5-[2-[2-[3-(diphosphanyl)-3-oxopropoxy]ethoxy]ethyl-[2-[2-(3-oxo-3-phosphanylpropoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid (CID 122631854) is 12-[[5-[2-[2-[3-(diphosphanyl)-3-oxopropoxy]ethoxy]ethyl-[2-[2-(3-oxo-3-phosphanylpropoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid.

What is the SMILES notation for 12-[[5-[2-[2-[3-(diphosphanyl)-3-oxopropoxy]ethoxy]ethyl-[2-[2-(3-oxo-3-phosphanylpropoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid?

The canonical SMILES for 12-[[5-[2-[2-[3-(diphosphanyl)-3-oxopropoxy]ethoxy]ethyl-[2-[2-(3-oxo-3-phosphanylpropoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid is O=C(O)CCCCCCCCCCC(=O)NCCCCC(=O)N(CCOCCOCCC(=O)P)CCOCCOCCC(=O)PP.

What is the InChIKey of 12-[[5-[2-[2-[3-(diphosphanyl)-3-oxopropoxy]ethoxy]ethyl-[2-[2-(3-oxo-3-phosphanylpropoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid?

The InChIKey is FAFMKMSWVRVWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59N2O10P3/c34-27(11-7-5-3-1-2-4-6-8-13-29(36)37)32-16-10-9-12-28(35)33(17-21-42-25-23-40-19-14-30(38)44)18-22-43-26-24-41-20-15-31(39)46-45/h46H,1-26,44-45H2,(H,32,34)(H,36,37).

What are the key properties of 12-[[5-[2-[2-[3-(diphosphanyl)-3-oxopropoxy]ethoxy]ethyl-[2-[2-(3-oxo-3-phosphanylpropoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid?

12-[[5-[2-[2-[3-(diphosphanyl)-3-oxopropoxy]ethoxy]ethyl-[2-[2-(3-oxo-3-phosphanylpropoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid has a molecular weight of 712.74 g/mol, XLogP of 4.33, 35 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[5-[2-[2-[3-(diphosphanyl)-3-oxopropoxy]ethoxy]ethyl-[2-[2-(3-oxo-3-phosphanylpropoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid is sourced from PubChem (CID 122631854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).