12-(3-amino-2,4,6-triiodophenyl)dodecanoic acid

C18H26I3NO2 — CID 15086568

IUPAC12-(3-amino-2,4,6-triiodophenyl)dodecanoic acid
SMILESNc1c(I)cc(I)c(CCCCCCCCCCCC(=O)O)c1I
InChIInChI=1S/C18H26I3NO2/c19-14-12-15(20)18(22)17(21)13(14)10-8-6-4-2-1-3-5-7-9-11-16(23)24/h12H,1-11,22H2,(H,23,24)
InChIKeyAGHLEOVTUQSYOC-UHFFFAOYSA-N
MW669.12 g/mol
LogP6.61
Rot. Bonds12

About 12-(3-amino-2,4,6-triiodophenyl)dodecanoic acid

12-(3-amino-2,4,6-triiodophenyl)dodecanoic acid (PubChem CID 15086568) has the molecular formula C18H26I3NO2 and a molecular weight of 669.12 g/mol. Its IUPAC name is 12-(3-amino-2,4,6-triiodophenyl)dodecanoic acid.

Molecular Properties

Compound Name12-(3-amino-2,4,6-triiodophenyl)dodecanoic acid
PubChem CID15086568
Molecular FormulaC18H26I3NO2
Molecular Weight669.12 g/mol
Exact Mass668.91
IUPAC Name12-(3-amino-2,4,6-triiodophenyl)dodecanoic acid
SMILESNc1c(I)cc(I)c(CCCCCCCCCCCC(=O)O)c1I
InChIInChI=1S/C18H26I3NO2/c19-14-12-15(20)18(22)17(21)13(14)10-8-6-4-2-1-3-5-7-9-11-16(23)24/h12H,1-11,22H2,(H,23,24)
InChIKeyAGHLEOVTUQSYOC-UHFFFAOYSA-N
XLogP6.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.12
LogP ≤ 56.61
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 12-(3-amino-2,4,6-triiodophenyl)dodecanoic acid?
The IUPAC name of 12-(3-amino-2,4,6-triiodophenyl)dodecanoic acid (CID 15086568) is 12-(3-amino-2,4,6-triiodophenyl)dodecanoic acid.
What is the SMILES notation for 12-(3-amino-2,4,6-triiodophenyl)dodecanoic acid?
The canonical SMILES for 12-(3-amino-2,4,6-triiodophenyl)dodecanoic acid is Nc1c(I)cc(I)c(CCCCCCCCCCCC(=O)O)c1I.
What is the InChIKey of 12-(3-amino-2,4,6-triiodophenyl)dodecanoic acid?
The InChIKey is AGHLEOVTUQSYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26I3NO2/c19-14-12-15(20)18(22)17(21)13(14)10-8-6-4-2-1-3-5-7-9-11-16(23)24/h12H,1-11,22H2,(H,23,24).
What are the key properties of 12-(3-amino-2,4,6-triiodophenyl)dodecanoic acid?
12-(3-amino-2,4,6-triiodophenyl)dodecanoic acid has a molecular weight of 669.12 g/mol, XLogP of 6.61, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-amino-2,4,6-triiodophenyl)dodecanoic acid is sourced from PubChem (CID 15086568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).