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

C25H36I2N2O4 — CID 177469951

IUPAC4-[2-[6-[4-(4-amino-3-(125I)iodophenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)-6-(125I)iodo(125I2)phenol
SMILESNc1ccc(CCCCOCCCCCCNCC(O)c2cc([125I])c(O)c(CO)c2)cc1[125I]
InChIInChI=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
InChIKeyUOPCCLKEGZBVCE-KRZOQYDJSA-N
MW678.38 g/mol
LogP4.90
Rot. Bonds16

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 Name4-[2-[6-[4-(4-amino-3-(125I)iodophenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)-6-(125I)iodo(125I2)phenol
PubChem CID177469951
Molecular FormulaC25H36I2N2O4
Molecular Weight678.38 g/mol
Exact Mass678.08
IUPAC Name4-[2-[6-[4-(4-amino-3-(125I)iodophenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)-6-(125I)iodo(125I2)phenol
SMILESNc1ccc(CCCCOCCCCCCNCC(O)c2cc([125I])c(O)c(CO)c2)cc1[125I]
InChIInChI=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
InChIKeyUOPCCLKEGZBVCE-KRZOQYDJSA-N
XLogP4.90
TPSA107.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.38
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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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).