bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxy]-1-pyridin-1-ium-1-ylpropan-2-one;diiodide

C21H21I2N3O3 — CID 173451372

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxy]-1-pyridin-1-ium-1-ylpropan-2-one;diiodide
SMILESCC(=O)C(OC[n+]1ccccc1C=NO)[n+]1ccccc1.[I-].[I-].c1cc2cc-2c1
InChIInChI=1S/C15H16N3O3.C6H4.2HI/c1-13(19)15(17-8-4-2-5-9-17)21-12-18-10-6-3-7-14(18)11-16-20;1-2-5-4-6(5)3-1;;/h2-11,15H,12H2,1H3;1-4H;2*1H/q+1;;;/p-1
InChIKeyBZMUOFVHIAPPFB-UHFFFAOYSA-M
MW617.23 g/mol
LogP-3.49
Rot. Bonds6

About bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxy]-1-pyridin-1-ium-1-ylpropan-2-one;diiodide

bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxy]-1-pyridin-1-ium-1-ylpropan-2-one;diiodide (PubChem CID 173451372) has the molecular formula C21H21I2N3O3 and a molecular weight of 617.23 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxy]-1-pyridin-1-ium-1-ylpropan-2-one;diiodide.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxy]-1-pyridin-1-ium-1-ylpropan-2-one;diiodide
PubChem CID173451372
Molecular FormulaC21H21I2N3O3
Molecular Weight617.23 g/mol
Exact Mass616.97
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxy]-1-pyridin-1-ium-1-ylpropan-2-one;diiodide
SMILESCC(=O)C(OC[n+]1ccccc1C=NO)[n+]1ccccc1.[I-].[I-].c1cc2cc-2c1
InChIInChI=1S/C15H16N3O3.C6H4.2HI/c1-13(19)15(17-8-4-2-5-9-17)21-12-18-10-6-3-7-14(18)11-16-20;1-2-5-4-6(5)3-1;;/h2-11,15H,12H2,1H3;1-4H;2*1H/q+1;;;/p-1
InChIKeyBZMUOFVHIAPPFB-UHFFFAOYSA-M
XLogP-3.49
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.23
LogP ≤ 5-3.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxy]-1-pyridin-1-ium-1-ylpropan-2-one;diiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxy]-1-pyridin-1-ium-1-ylpropan-2-one;diiodide?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxy]-1-pyridin-1-ium-1-ylpropan-2-one;diiodide (CID 173451372) is bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxy]-1-pyridin-1-ium-1-ylpropan-2-one;diiodide.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxy]-1-pyridin-1-ium-1-ylpropan-2-one;diiodide?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxy]-1-pyridin-1-ium-1-ylpropan-2-one;diiodide is CC(=O)C(OC[n+]1ccccc1C=NO)[n+]1ccccc1.[I-].[I-].c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxy]-1-pyridin-1-ium-1-ylpropan-2-one;diiodide?
The InChIKey is BZMUOFVHIAPPFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N3O3.C6H4.2HI/c1-13(19)15(17-8-4-2-5-9-17)21-12-18-10-6-3-7-14(18)11-16-20;1-2-5-4-6(5)3-1;;/h2-11,15H,12H2,1H3;1-4H;2*1H/q+1;;;/p-1.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxy]-1-pyridin-1-ium-1-ylpropan-2-one;diiodide?
bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxy]-1-pyridin-1-ium-1-ylpropan-2-one;diiodide has a molecular weight of 617.23 g/mol, XLogP of -3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxy]-1-pyridin-1-ium-1-ylpropan-2-one;diiodide is sourced from PubChem (CID 173451372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).