(3-methylpiperidin-1-ium-3-yl) 2,3,5-triiodobenzoate

C13H15I3NO2+ — CID 154609398

IUPAC(3-methylpiperidin-1-ium-3-yl) 2,3,5-triiodobenzoate
SMILESCC1(OC(=O)c2cc(I)cc(I)c2I)CCC[NH2+]C1
InChIInChI=1S/C13H14I3NO2/c1-13(3-2-4-17-7-13)19-12(18)9-5-8(14)6-10(15)11(9)16/h5-6,17H,2-4,7H2,1H3/p+1
InChIKeyKWFVXWAOXHLCKI-UHFFFAOYSA-O
MW597.98 g/mol
LogP2.77
Rot. Bonds2

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

(3-methylpiperidin-1-ium-3-yl) 2,3,5-triiodobenzoate (PubChem CID 154609398) has the molecular formula C13H15I3NO2+ and a molecular weight of 597.98 g/mol. Its IUPAC name is (3-methylpiperidin-1-ium-3-yl) 2,3,5-triiodobenzoate.

Molecular Properties

Compound Name(3-methylpiperidin-1-ium-3-yl) 2,3,5-triiodobenzoate
PubChem CID154609398
Molecular FormulaC13H15I3NO2+
Molecular Weight597.98 g/mol
Exact Mass597.82
IUPAC Name(3-methylpiperidin-1-ium-3-yl) 2,3,5-triiodobenzoate
SMILESCC1(OC(=O)c2cc(I)cc(I)c2I)CCC[NH2+]C1
InChIInChI=1S/C13H14I3NO2/c1-13(3-2-4-17-7-13)19-12(18)9-5-8(14)6-10(15)11(9)16/h5-6,17H,2-4,7H2,1H3/p+1
InChIKeyKWFVXWAOXHLCKI-UHFFFAOYSA-O
XLogP2.77
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.98
LogP ≤ 52.77
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 (3-methylpiperidin-1-ium-3-yl) 2,3,5-triiodobenzoate?
The IUPAC name of (3-methylpiperidin-1-ium-3-yl) 2,3,5-triiodobenzoate (CID 154609398) is (3-methylpiperidin-1-ium-3-yl) 2,3,5-triiodobenzoate.
What is the SMILES notation for (3-methylpiperidin-1-ium-3-yl) 2,3,5-triiodobenzoate?
The canonical SMILES for (3-methylpiperidin-1-ium-3-yl) 2,3,5-triiodobenzoate is CC1(OC(=O)c2cc(I)cc(I)c2I)CCC[NH2+]C1.
What is the InChIKey of (3-methylpiperidin-1-ium-3-yl) 2,3,5-triiodobenzoate?
The InChIKey is KWFVXWAOXHLCKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14I3NO2/c1-13(3-2-4-17-7-13)19-12(18)9-5-8(14)6-10(15)11(9)16/h5-6,17H,2-4,7H2,1H3/p+1.
What are the key properties of (3-methylpiperidin-1-ium-3-yl) 2,3,5-triiodobenzoate?
(3-methylpiperidin-1-ium-3-yl) 2,3,5-triiodobenzoate has a molecular weight of 597.98 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpiperidin-1-ium-3-yl) 2,3,5-triiodobenzoate is sourced from PubChem (CID 154609398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).