1-[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide

C18H23I2N3O3 — CID 135867725

About 1-[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide

1-[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide (PubChem CID 135867725) has the molecular formula C18H23I2N3O3 and a molecular weight of 583.21 g/mol. Its IUPAC name is 1-[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide.

Molecular Properties

• Compound Name: 1-[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide
• PubChem CID: 135867725
• Molecular Formula: C18H23I2N3O3
• Molecular Weight: 583.21 g/mol
• Exact Mass: 582.98
• IUPAC Name: 1-[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide
• SMILES: CC(C)(C)C(=O)c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1.[I-].[I-]
• InChI: InChI=1S/C18H22N3O3.2HI/c1-18(2,3)17(22)16-6-10-21(11-7-16)14-24-13-20-8-4-15(5-9-20)12-19-23;;/h4-12H,13-14H2,1-3H3;2*1H/q+1;;/p-1
• InChIKey: OXRCXXQNADQXTA-UHFFFAOYSA-M
• XLogP: -4.06
• TPSA: 66.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.21
LogP ≤ 5	-4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide?

The IUPAC name of 1-[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide (CID 135867725) is 1-[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide.

What is the SMILES notation for 1-[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide?

The canonical SMILES for 1-[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide is CC(C)(C)C(=O)c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1.[I-].[I-].

What is the InChIKey of 1-[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide?

The InChIKey is OXRCXXQNADQXTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22N3O3.2HI/c1-18(2,3)17(22)16-6-10-21(11-7-16)14-24-13-20-8-4-15(5-9-20)12-19-23;;/h4-12H,13-14H2,1-3H3;2*1H/q+1;;/p-1.

What are the key properties of 1-[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide?

1-[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide has a molecular weight of 583.21 g/mol, XLogP of -4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide is sourced from PubChem (CID 135867725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).