7-(3-amino-2,4,6-triiodophenyl)heptanoic acid

C13H16I3NO2 — CID 2842938

IUPAC7-(3-amino-2,4,6-triiodophenyl)heptanoic acid
SMILESNc1c(I)cc(I)c(CCCCCCC(=O)O)c1I
InChIInChI=1S/C13H16I3NO2/c14-9-7-10(15)13(17)12(16)8(9)5-3-1-2-4-6-11(18)19/h7H,1-6,17H2,(H,18,19)
InChIKeyYUJKNWWQPGSEKH-UHFFFAOYSA-N
MW598.99 g/mol
LogP4.66
Rot. Bonds7

About 7-(3-amino-2,4,6-triiodophenyl)heptanoic acid

7-(3-amino-2,4,6-triiodophenyl)heptanoic acid (PubChem CID 2842938) has the molecular formula C13H16I3NO2 and a molecular weight of 598.99 g/mol. Its IUPAC name is 7-(3-amino-2,4,6-triiodophenyl)heptanoic acid.

Molecular Properties

Compound Name7-(3-amino-2,4,6-triiodophenyl)heptanoic acid
PubChem CID2842938
Molecular FormulaC13H16I3NO2
Molecular Weight598.99 g/mol
Exact Mass598.83
IUPAC Name7-(3-amino-2,4,6-triiodophenyl)heptanoic acid
SMILESNc1c(I)cc(I)c(CCCCCCC(=O)O)c1I
InChIInChI=1S/C13H16I3NO2/c14-9-7-10(15)13(17)12(16)8(9)5-3-1-2-4-6-11(18)19/h7H,1-6,17H2,(H,18,19)
InChIKeyYUJKNWWQPGSEKH-UHFFFAOYSA-N
XLogP4.66
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.99
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 7-(3-amino-2,4,6-triiodophenyl)heptanoic acid?
The IUPAC name of 7-(3-amino-2,4,6-triiodophenyl)heptanoic acid (CID 2842938) is 7-(3-amino-2,4,6-triiodophenyl)heptanoic acid.
What is the SMILES notation for 7-(3-amino-2,4,6-triiodophenyl)heptanoic acid?
The canonical SMILES for 7-(3-amino-2,4,6-triiodophenyl)heptanoic acid is Nc1c(I)cc(I)c(CCCCCCC(=O)O)c1I.
What is the InChIKey of 7-(3-amino-2,4,6-triiodophenyl)heptanoic acid?
The InChIKey is YUJKNWWQPGSEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16I3NO2/c14-9-7-10(15)13(17)12(16)8(9)5-3-1-2-4-6-11(18)19/h7H,1-6,17H2,(H,18,19).
What are the key properties of 7-(3-amino-2,4,6-triiodophenyl)heptanoic acid?
7-(3-amino-2,4,6-triiodophenyl)heptanoic acid has a molecular weight of 598.99 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-2,4,6-triiodophenyl)heptanoic acid is sourced from PubChem (CID 2842938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).