17-(3-amino-2,4,6-triiodophenyl)heptadecanoic acid

C23H36I3NO2 — CID 15086570

IUPAC17-(3-amino-2,4,6-triiodophenyl)heptadecanoic acid
SMILESNc1c(I)cc(I)c(CCCCCCCCCCCCCCCCC(=O)O)c1I
InChIInChI=1S/C23H36I3NO2/c24-19-17-20(25)23(27)22(26)18(19)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(28)29/h17H,1-16,27H2,(H,28,29)
InChIKeyQKKFWPUQMZZFGH-UHFFFAOYSA-N
MW739.26 g/mol
LogP8.56
Rot. Bonds17

About 17-(3-amino-2,4,6-triiodophenyl)heptadecanoic acid

17-(3-amino-2,4,6-triiodophenyl)heptadecanoic acid (PubChem CID 15086570) has the molecular formula C23H36I3NO2 and a molecular weight of 739.26 g/mol. Its IUPAC name is 17-(3-amino-2,4,6-triiodophenyl)heptadecanoic acid.

Molecular Properties

Compound Name17-(3-amino-2,4,6-triiodophenyl)heptadecanoic acid
PubChem CID15086570
Molecular FormulaC23H36I3NO2
Molecular Weight739.26 g/mol
Exact Mass738.99
IUPAC Name17-(3-amino-2,4,6-triiodophenyl)heptadecanoic acid
SMILESNc1c(I)cc(I)c(CCCCCCCCCCCCCCCCC(=O)O)c1I
InChIInChI=1S/C23H36I3NO2/c24-19-17-20(25)23(27)22(26)18(19)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(28)29/h17H,1-16,27H2,(H,28,29)
InChIKeyQKKFWPUQMZZFGH-UHFFFAOYSA-N
XLogP8.56
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.26
LogP ≤ 58.56
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'}

Analyze 17-(3-amino-2,4,6-triiodophenyl)heptadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-(3-amino-2,4,6-triiodophenyl)heptadecanoic acid?
The IUPAC name of 17-(3-amino-2,4,6-triiodophenyl)heptadecanoic acid (CID 15086570) is 17-(3-amino-2,4,6-triiodophenyl)heptadecanoic acid.
What is the SMILES notation for 17-(3-amino-2,4,6-triiodophenyl)heptadecanoic acid?
The canonical SMILES for 17-(3-amino-2,4,6-triiodophenyl)heptadecanoic acid is Nc1c(I)cc(I)c(CCCCCCCCCCCCCCCCC(=O)O)c1I.
What is the InChIKey of 17-(3-amino-2,4,6-triiodophenyl)heptadecanoic acid?
The InChIKey is QKKFWPUQMZZFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36I3NO2/c24-19-17-20(25)23(27)22(26)18(19)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(28)29/h17H,1-16,27H2,(H,28,29).
What are the key properties of 17-(3-amino-2,4,6-triiodophenyl)heptadecanoic acid?
17-(3-amino-2,4,6-triiodophenyl)heptadecanoic acid has a molecular weight of 739.26 g/mol, XLogP of 8.56, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-amino-2,4,6-triiodophenyl)heptadecanoic acid is sourced from PubChem (CID 15086570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).