1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone

C21H21N3O3+2 — CID 135959478

IUPAC1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
InChIInChI=1S/C21H20N3O3/c25-21(14-18-6-2-1-3-7-18)19-9-12-23(13-10-19)16-27-17-24-11-5-4-8-20(24)15-22-26/h1-13,15H,14,16-17H2/q+1/p+1
InChIKeyHLCMFMPEAHMVSW-UHFFFAOYSA-O
MW363.42 g/mol
LogP2.13
Rot. Bonds8

About 1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone

1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone (PubChem CID 135959478) has the molecular formula C21H21N3O3+2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone
PubChem CID135959478
Molecular FormulaC21H21N3O3+2
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
InChIInChI=1S/C21H20N3O3/c25-21(14-18-6-2-1-3-7-18)19-9-12-23(13-10-19)16-27-17-24-11-5-4-8-20(24)15-22-26/h1-13,15H,14,16-17H2/q+1/p+1
InChIKeyHLCMFMPEAHMVSW-UHFFFAOYSA-O
XLogP2.13
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.13
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'}

Analyze 1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone with MolForge

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Related Compounds

1-[1-[[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide
CID 135770300
(NE)-N-[[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine
CID 135525269
1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;methanesulfonate
CID 153485148
(NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride
CID 135770254
2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 135683473
1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]butan-1-one dichloride
CID 135959449
1-[[2-(ethoxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide
CID 72542341
1-[[2-[(Z)-hydroxyiminomethyl]-6-tritiopyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide dichloride
CID 135855790
1-[[2-[(E)-hydroxyiminomethyl]-6-tritiopyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide dichloride
CID 135525271
(NE)-N-[[1-[[(Z)-4-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]but-2-enoxy]methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine
CID 135894071
[1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone
CID 173451304
1-[[4-(hydroxyiminomethyl)-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide
CID 172916187

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone?
The IUPAC name of 1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone (CID 135959478) is 1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone.
What is the SMILES notation for 1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone?
The canonical SMILES for 1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone is O=C(Cc1ccccc1)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1.
What is the InChIKey of 1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone?
The InChIKey is HLCMFMPEAHMVSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N3O3/c25-21(14-18-6-2-1-3-7-18)19-9-12-23(13-10-19)16-27-17-24-11-5-4-8-20(24)15-22-26/h1-13,15H,14,16-17H2/q+1/p+1.
What are the key properties of 1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone?
1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone has a molecular weight of 363.42 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone is sourced from PubChem (CID 135959478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).