2-[(3-amino-2,4,6-triiodophenyl)methyl]hexanedioic acid

C13H14I3NO4 — CID 25671

IUPAC2-[(3-amino-2,4,6-triiodophenyl)methyl]hexanedioic acid
SMILESNc1c(I)cc(I)c(CC(CCCC(=O)O)C(=O)O)c1I
InChIInChI=1S/C13H14I3NO4/c14-8-5-9(15)12(17)11(16)7(8)4-6(13(20)21)2-1-3-10(18)19/h5-6H,1-4,17H2,(H,18,19)(H,20,21)
InChIKeyNCIDMBOLXVEYDB-UHFFFAOYSA-N
MW628.97 g/mol
LogP3.58
Rot. Bonds7

About 2-[(3-amino-2,4,6-triiodophenyl)methyl]hexanedioic acid

2-[(3-amino-2,4,6-triiodophenyl)methyl]hexanedioic acid (PubChem CID 25671) has the molecular formula C13H14I3NO4 and a molecular weight of 628.97 g/mol. Its IUPAC name is 2-[(3-amino-2,4,6-triiodophenyl)methyl]hexanedioic acid.

Molecular Properties

Compound Name2-[(3-amino-2,4,6-triiodophenyl)methyl]hexanedioic acid
PubChem CID25671
Molecular FormulaC13H14I3NO4
Molecular Weight628.97 g/mol
Exact Mass628.81
IUPAC Name2-[(3-amino-2,4,6-triiodophenyl)methyl]hexanedioic acid
SMILESNc1c(I)cc(I)c(CC(CCCC(=O)O)C(=O)O)c1I
InChIInChI=1S/C13H14I3NO4/c14-8-5-9(15)12(17)11(16)7(8)4-6(13(20)21)2-1-3-10(18)19/h5-6H,1-4,17H2,(H,18,19)(H,20,21)
InChIKeyNCIDMBOLXVEYDB-UHFFFAOYSA-N
XLogP3.58
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.97
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-[(3-amino-2,4,6-triiodophenyl)methyl]hexanedioic acid?
The IUPAC name of 2-[(3-amino-2,4,6-triiodophenyl)methyl]hexanedioic acid (CID 25671) is 2-[(3-amino-2,4,6-triiodophenyl)methyl]hexanedioic acid.
What is the SMILES notation for 2-[(3-amino-2,4,6-triiodophenyl)methyl]hexanedioic acid?
The canonical SMILES for 2-[(3-amino-2,4,6-triiodophenyl)methyl]hexanedioic acid is Nc1c(I)cc(I)c(CC(CCCC(=O)O)C(=O)O)c1I.
What is the InChIKey of 2-[(3-amino-2,4,6-triiodophenyl)methyl]hexanedioic acid?
The InChIKey is NCIDMBOLXVEYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14I3NO4/c14-8-5-9(15)12(17)11(16)7(8)4-6(13(20)21)2-1-3-10(18)19/h5-6H,1-4,17H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-amino-2,4,6-triiodophenyl)methyl]hexanedioic acid?
2-[(3-amino-2,4,6-triiodophenyl)methyl]hexanedioic acid has a molecular weight of 628.97 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2,4,6-triiodophenyl)methyl]hexanedioic acid is sourced from PubChem (CID 25671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).