(2,4,6-triiodophenyl) piperidin-1-ium-4-carboxylate

C12H13I3NO2+ — CID 155784751

IUPAC(2,4,6-triiodophenyl) piperidin-1-ium-4-carboxylate
SMILESO=C(Oc1c(I)cc(I)cc1I)C1CC[NH2+]CC1
InChIInChI=1S/C12H12I3NO2/c13-8-5-9(14)11(10(15)6-8)18-12(17)7-1-3-16-4-2-7/h5-7,16H,1-4H2/p+1
InChIKeyPTMZBVPUOCGBKI-UHFFFAOYSA-O
MW583.95 g/mol
LogP2.38
Rot. Bonds2

About (2,4,6-triiodophenyl) piperidin-1-ium-4-carboxylate

(2,4,6-triiodophenyl) piperidin-1-ium-4-carboxylate (PubChem CID 155784751) has the molecular formula C12H13I3NO2+ and a molecular weight of 583.95 g/mol. Its IUPAC name is (2,4,6-triiodophenyl) piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name(2,4,6-triiodophenyl) piperidin-1-ium-4-carboxylate
PubChem CID155784751
Molecular FormulaC12H13I3NO2+
Molecular Weight583.95 g/mol
Exact Mass583.81
IUPAC Name(2,4,6-triiodophenyl) piperidin-1-ium-4-carboxylate
SMILESO=C(Oc1c(I)cc(I)cc1I)C1CC[NH2+]CC1
InChIInChI=1S/C12H12I3NO2/c13-8-5-9(14)11(10(15)6-8)18-12(17)7-1-3-16-4-2-7/h5-7,16H,1-4H2/p+1
InChIKeyPTMZBVPUOCGBKI-UHFFFAOYSA-O
XLogP2.38
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.95
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-triiodophenyl) piperidin-1-ium-4-carboxylate?
The IUPAC name of (2,4,6-triiodophenyl) piperidin-1-ium-4-carboxylate (CID 155784751) is (2,4,6-triiodophenyl) piperidin-1-ium-4-carboxylate.
What is the SMILES notation for (2,4,6-triiodophenyl) piperidin-1-ium-4-carboxylate?
The canonical SMILES for (2,4,6-triiodophenyl) piperidin-1-ium-4-carboxylate is O=C(Oc1c(I)cc(I)cc1I)C1CC[NH2+]CC1.
What is the InChIKey of (2,4,6-triiodophenyl) piperidin-1-ium-4-carboxylate?
The InChIKey is PTMZBVPUOCGBKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12I3NO2/c13-8-5-9(14)11(10(15)6-8)18-12(17)7-1-3-16-4-2-7/h5-7,16H,1-4H2/p+1.
What are the key properties of (2,4,6-triiodophenyl) piperidin-1-ium-4-carboxylate?
(2,4,6-triiodophenyl) piperidin-1-ium-4-carboxylate has a molecular weight of 583.95 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-triiodophenyl) piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 155784751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).