2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate

C13H15I3NO2+ — CID 154609498

IUPAC2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate
SMILESCC(C)(OC(=O)c1cc(I)cc(I)c1I)C1C[NH2+]C1
InChIInChI=1S/C13H14I3NO2/c1-13(2,7-5-17-6-7)19-12(18)9-3-8(14)4-10(15)11(9)16/h3-4,7,17H,5-6H2,1-2H3/p+1
InChIKeyYJTDSAPIMBELOE-UHFFFAOYSA-O
MW597.98 g/mol
LogP2.63
Rot. Bonds3

About 2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate

2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate (PubChem CID 154609498) has the molecular formula C13H15I3NO2+ and a molecular weight of 597.98 g/mol. Its IUPAC name is 2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate.

Molecular Properties

Compound Name2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate
PubChem CID154609498
Molecular FormulaC13H15I3NO2+
Molecular Weight597.98 g/mol
Exact Mass597.82
IUPAC Name2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate
SMILESCC(C)(OC(=O)c1cc(I)cc(I)c1I)C1C[NH2+]C1
InChIInChI=1S/C13H14I3NO2/c1-13(2,7-5-17-6-7)19-12(18)9-3-8(14)4-10(15)11(9)16/h3-4,7,17H,5-6H2,1-2H3/p+1
InChIKeyYJTDSAPIMBELOE-UHFFFAOYSA-O
XLogP2.63
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.98
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate?
The IUPAC name of 2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate (CID 154609498) is 2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate.
What is the SMILES notation for 2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate?
The canonical SMILES for 2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate is CC(C)(OC(=O)c1cc(I)cc(I)c1I)C1C[NH2+]C1.
What is the InChIKey of 2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate?
The InChIKey is YJTDSAPIMBELOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14I3NO2/c1-13(2,7-5-17-6-7)19-12(18)9-3-8(14)4-10(15)11(9)16/h3-4,7,17H,5-6H2,1-2H3/p+1.
What are the key properties of 2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate?
2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate has a molecular weight of 597.98 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate is sourced from PubChem (CID 154609498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).