2-[4-[4-[3-(3-aminopropylamino)propoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid

C20H22I4N2O4 — CID 58165288

About 2-[4-[4-[3-(3-aminopropylamino)propoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid

2-[4-[4-[3-(3-aminopropylamino)propoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid (PubChem CID 58165288) has the molecular formula C20H22I4N2O4 and a molecular weight of 862.02 g/mol. Its IUPAC name is 2-[4-[4-[3-(3-aminopropylamino)propoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[3-(3-aminopropylamino)propoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid
• PubChem CID: 58165288
• Molecular Formula: C20H22I4N2O4
• Molecular Weight: 862.02 g/mol
• Exact Mass: 861.78
• IUPAC Name: 2-[4-[4-[3-(3-aminopropylamino)propoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid
• SMILES: NCCCNCCCOc1c(I)cc(Oc2c(I)cc(CC(=O)O)cc2I)cc1I
• InChI: InChI=1S/C20H22I4N2O4/c21-14-7-12(9-18(27)28)8-15(22)20(14)30-13-10-16(23)19(17(24)11-13)29-6-2-5-26-4-1-3-25/h7-8,10-11,26H,1-6,9,25H2,(H,27,28)
• InChIKey: KGUXIWBRKQXHJY-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 93.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.02
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(3-aminopropylamino)propoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid?

The IUPAC name of 2-[4-[4-[3-(3-aminopropylamino)propoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid (CID 58165288) is 2-[4-[4-[3-(3-aminopropylamino)propoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[3-(3-aminopropylamino)propoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid?

The canonical SMILES for 2-[4-[4-[3-(3-aminopropylamino)propoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid is NCCCNCCCOc1c(I)cc(Oc2c(I)cc(CC(=O)O)cc2I)cc1I.

What is the InChIKey of 2-[4-[4-[3-(3-aminopropylamino)propoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid?

The InChIKey is KGUXIWBRKQXHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22I4N2O4/c21-14-7-12(9-18(27)28)8-15(22)20(14)30-13-10-16(23)19(17(24)11-13)29-6-2-5-26-4-1-3-25/h7-8,10-11,26H,1-6,9,25H2,(H,27,28).

What are the key properties of 2-[4-[4-[3-(3-aminopropylamino)propoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid?

2-[4-[4-[3-(3-aminopropylamino)propoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid has a molecular weight of 862.02 g/mol, XLogP of 5.23, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-(3-aminopropylamino)propoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid is sourced from PubChem (CID 58165288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).