4-[2-[6-[4-(4-amino-3-(125I)iodophenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)-6-(125I)iodo(125I2)phenol

C25H36I2N2O4 — CID 177469951

About 4-[2-[6-[4-(4-amino-3-(125I)iodophenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)-6-(125I)iodo(125I2)phenol

4-[2-[6-[4-(4-amino-3-(125I)iodophenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)-6-(125I)iodo(125I2)phenol (PubChem CID 177469951) has the molecular formula C25H36I2N2O4 and a molecular weight of 678.38 g/mol. Its IUPAC name is 4-[2-[6-[4-(4-amino-3-(125I)iodophenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)-6-(125I)iodo(125I2)phenol.

Molecular Properties

• Compound Name: 4-[2-[6-[4-(4-amino-3-(125I)iodophenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)-6-(125I)iodo(125I2)phenol
• PubChem CID: 177469951
• Molecular Formula: C25H36I2N2O4
• Molecular Weight: 678.38 g/mol
• Exact Mass: 678.08
• IUPAC Name: 4-[2-[6-[4-(4-amino-3-(125I)iodophenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)-6-(125I)iodo(125I2)phenol
• SMILES: Nc1ccc(CCCCOCCCCCCNCC(O)c2cc([125I])c(O)c(CO)c2)cc1[125I]
• InChI: InChI=1S/C25H36I2N2O4/c26-21-13-18(8-9-23(21)28)7-3-6-12-33-11-5-2-1-4-10-29-16-24(31)19-14-20(17-30)25(32)22(27)15-19/h8-9,13-15,24,29-32H,1-7,10-12,16-17,28H2/i26-2,27-2
• InChIKey: UOPCCLKEGZBVCE-KRZOQYDJSA-N
• XLogP: 4.90
• TPSA: 107.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.38
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[4-(4-amino-3-(125I)iodophenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)-6-(125I)iodo(125I2)phenol?

The IUPAC name of 4-[2-[6-[4-(4-amino-3-(125I)iodophenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)-6-(125I)iodo(125I2)phenol (CID 177469951) is 4-[2-[6-[4-(4-amino-3-(125I)iodophenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)-6-(125I)iodo(125I2)phenol.

What is the SMILES notation for 4-[2-[6-[4-(4-amino-3-(125I)iodophenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)-6-(125I)iodo(125I2)phenol?

The canonical SMILES for 4-[2-[6-[4-(4-amino-3-(125I)iodophenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)-6-(125I)iodo(125I2)phenol is Nc1ccc(CCCCOCCCCCCNCC(O)c2cc([125I])c(O)c(CO)c2)cc1[125I].

What is the InChIKey of 4-[2-[6-[4-(4-amino-3-(125I)iodophenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)-6-(125I)iodo(125I2)phenol?

The InChIKey is UOPCCLKEGZBVCE-KRZOQYDJSA-N. The full InChI is InChI=1S/C25H36I2N2O4/c26-21-13-18(8-9-23(21)28)7-3-6-12-33-11-5-2-1-4-10-29-16-24(31)19-14-20(17-30)25(32)22(27)15-19/h8-9,13-15,24,29-32H,1-7,10-12,16-17,28H2/i26-2,27-2.

What are the key properties of 4-[2-[6-[4-(4-amino-3-(125I)iodophenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)-6-(125I)iodo(125I2)phenol?

4-[2-[6-[4-(4-amino-3-(125I)iodophenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)-6-(125I)iodo(125I2)phenol has a molecular weight of 678.38 g/mol, XLogP of 4.90, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-[4-(4-amino-3-(125I)iodophenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)-6-(125I)iodo(125I2)phenol is sourced from PubChem (CID 177469951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).