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

C18H23I2N3O3 — CID 135770300

IUPAC1-[1-[[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide
SMILESCC(C)(C)C(=O)c1cc[n+](COC[n+]2ccccc2/C=N\O)cc1.[I-].[I-]
InChIInChI=1S/C18H22N3O3.2HI/c1-18(2,3)17(22)15-7-10-20(11-8-15)13-24-14-21-9-5-4-6-16(21)12-19-23;;/h4-12H,13-14H2,1-3H3;2*1H/q+1;;/p-1
InChIKeyLLBCENNWMKCUGW-UHFFFAOYSA-M
MW583.21 g/mol
LogP-4.06
Rot. Bonds6

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

1-[1-[[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide (PubChem CID 135770300) has the molecular formula C18H23I2N3O3 and a molecular weight of 583.21 g/mol. Its IUPAC name is 1-[1-[[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide.

Molecular Properties

Compound Name1-[1-[[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide
PubChem CID135770300
Molecular FormulaC18H23I2N3O3
Molecular Weight583.21 g/mol
Exact Mass582.98
IUPAC Name1-[1-[[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide
SMILESCC(C)(C)C(=O)c1cc[n+](COC[n+]2ccccc2/C=N\O)cc1.[I-].[I-]
InChIInChI=1S/C18H22N3O3.2HI/c1-18(2,3)17(22)15-7-10-20(11-8-15)13-24-14-21-9-5-4-6-16(21)12-19-23;;/h4-12H,13-14H2,1-3H3;2*1H/q+1;;/p-1
InChIKeyLLBCENNWMKCUGW-UHFFFAOYSA-M
XLogP-4.06
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.21
LogP ≤ 5-4.06
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide?
The IUPAC name of 1-[1-[[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide (CID 135770300) is 1-[1-[[2-[(Z)-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-[[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide?
The canonical SMILES for 1-[1-[[2-[(Z)-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+]2ccccc2/C=N\O)cc1.[I-].[I-].
What is the InChIKey of 1-[1-[[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide?
The InChIKey is LLBCENNWMKCUGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22N3O3.2HI/c1-18(2,3)17(22)15-7-10-20(11-8-15)13-24-14-21-9-5-4-6-16(21)12-19-23;;/h4-12H,13-14H2,1-3H3;2*1H/q+1;;/p-1.
What are the key properties of 1-[1-[[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide?
1-[1-[[2-[(Z)-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-[[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide is sourced from PubChem (CID 135770300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).