[1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone

C21H21N3O3+2 — CID 173451304

IUPAC[1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc[n+](COC[n+]3ccccc3C=NO)c2)cc1
InChIInChI=1S/C21H20N3O3/c1-17-7-9-18(10-8-17)21(25)19-5-4-11-23(14-19)15-27-16-24-12-3-2-6-20(24)13-22-26/h2-14H,15-16H2,1H3/q+1/p+1
InChIKeyWNCIPYDRQONPTB-UHFFFAOYSA-O
MW363.42 g/mol
LogP2.24
Rot. Bonds7

About [1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone

[1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone (PubChem CID 173451304) has the molecular formula C21H21N3O3+2 and a molecular weight of 363.42 g/mol. Its IUPAC name is [1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone
PubChem CID173451304
Molecular FormulaC21H21N3O3+2
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc[n+](COC[n+]3ccccc3C=NO)c2)cc1
InChIInChI=1S/C21H20N3O3/c1-17-7-9-18(10-8-17)21(25)19-5-4-11-23(14-19)15-27-16-24-12-3-2-6-20(24)13-22-26/h2-14H,15-16H2,1H3/q+1/p+1
InChIKeyWNCIPYDRQONPTB-UHFFFAOYSA-O
XLogP2.24
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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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Related Compounds

(NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride
CID 135770254
(NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride
CID 135765104
(NE)-N-[[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine
CID 135525269
1-[1-[[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide
CID 135770300
1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;methanesulfonate
CID 153485148
1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone
CID 135959478
2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 135683473
1-[[2-(ethoxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide
CID 72542341
1-[[2-[(E)-hydroxyiminomethyl]-6-tritiopyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide dichloride
CID 135525271
1-[[2-[(Z)-hydroxyiminomethyl]-6-tritiopyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide dichloride
CID 135855790
N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;(1-methylpyridin-1-ium-2-yl)-phenylmethanone;diiodide
CID 173451289
2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
CID 135679430

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone?
The IUPAC name of [1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone (CID 173451304) is [1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc[n+](COC[n+]3ccccc3C=NO)c2)cc1.
What is the InChIKey of [1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone?
The InChIKey is WNCIPYDRQONPTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N3O3/c1-17-7-9-18(10-8-17)21(25)19-5-4-11-23(14-19)15-27-16-24-12-3-2-6-20(24)13-22-26/h2-14H,15-16H2,1H3/q+1/p+1.
What are the key properties of [1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone?
[1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone has a molecular weight of 363.42 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 173451304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).