[[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium

C15H10I4NO4Tl — CID 143661206

IUPAC[[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium
SMILESO=C(O)C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)N[Tl]
InChIInChI=1S/C15H10I4NO4.Tl/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;/h1-2,4-5,12,20-21H,3H2,(H,22,23);/q-1;+1
InChIKeyOTMDYLXYMPJASW-UHFFFAOYSA-N
MW980.25 g/mol
LogP4.27
Rot. Bonds6

About [[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium

[[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium (PubChem CID 143661206) has the molecular formula C15H10I4NO4Tl and a molecular weight of 980.25 g/mol. Its IUPAC name is [[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium.

Molecular Properties

Compound Name[[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium
PubChem CID143661206
Molecular FormulaC15H10I4NO4Tl
Molecular Weight980.25 g/mol
Exact Mass980.65
IUPAC Name[[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium
SMILESO=C(O)C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)N[Tl]
InChIInChI=1S/C15H10I4NO4.Tl/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;/h1-2,4-5,12,20-21H,3H2,(H,22,23);/q-1;+1
InChIKeyOTMDYLXYMPJASW-UHFFFAOYSA-N
XLogP4.27
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500980.25
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium?
The IUPAC name of [[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium (CID 143661206) is [[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium.
What is the SMILES notation for [[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium?
The canonical SMILES for [[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium is O=C(O)C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)N[Tl].
What is the InChIKey of [[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium?
The InChIKey is OTMDYLXYMPJASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10I4NO4.Tl/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;/h1-2,4-5,12,20-21H,3H2,(H,22,23);/q-1;+1.
What are the key properties of [[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium?
[[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium has a molecular weight of 980.25 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium is sourced from PubChem (CID 143661206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).