[1-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-carboniodidoyloxypropan-2-yl] carboniodidate

C11H19I2N2O10P — CID 149326181

About [1-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-carboniodidoyloxypropan-2-yl] carboniodidate

[1-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-carboniodidoyloxypropan-2-yl] carboniodidate (PubChem CID 149326181) has the molecular formula C11H19I2N2O10P and a molecular weight of 624.06 g/mol. Its IUPAC name is [1-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-carboniodidoyloxypropan-2-yl] carboniodidate.

Molecular Properties

• Compound Name: [1-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-carboniodidoyloxypropan-2-yl] carboniodidate
• PubChem CID: 149326181
• Molecular Formula: C11H19I2N2O10P
• Molecular Weight: 624.06 g/mol
• Exact Mass: 623.89
• IUPAC Name: [1-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-carboniodidoyloxypropan-2-yl] carboniodidate
• SMILES: NCCOCC(=O)NCCOP(=O)(O)OCC(COC(=O)I)OC(=O)I
• InChI: InChI=1S/C11H19I2N2O10P/c12-10(17)22-5-8(25-11(13)18)6-24-26(19,20)23-4-2-15-9(16)7-21-3-1-14/h8H,1-7,14H2,(H,15,16)(H,19,20)
• InChIKey: YBKJEGCEBTUGKI-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 172.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.06
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-carboniodidoyloxypropan-2-yl] carboniodidate?

The IUPAC name of [1-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-carboniodidoyloxypropan-2-yl] carboniodidate (CID 149326181) is [1-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-carboniodidoyloxypropan-2-yl] carboniodidate.

What is the SMILES notation for [1-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-carboniodidoyloxypropan-2-yl] carboniodidate?

The canonical SMILES for [1-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-carboniodidoyloxypropan-2-yl] carboniodidate is NCCOCC(=O)NCCOP(=O)(O)OCC(COC(=O)I)OC(=O)I.

What is the InChIKey of [1-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-carboniodidoyloxypropan-2-yl] carboniodidate?

The InChIKey is YBKJEGCEBTUGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19I2N2O10P/c12-10(17)22-5-8(25-11(13)18)6-24-26(19,20)23-4-2-15-9(16)7-21-3-1-14/h8H,1-7,14H2,(H,15,16)(H,19,20).

What are the key properties of [1-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-carboniodidoyloxypropan-2-yl] carboniodidate?

[1-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-carboniodidoyloxypropan-2-yl] carboniodidate has a molecular weight of 624.06 g/mol, XLogP of 0.72, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-carboniodidoyloxypropan-2-yl] carboniodidate is sourced from PubChem (CID 149326181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).