[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone

C20H19N3O3+2 — CID 135926960

IUPAC[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc[n+](COC[n+]2ccc(/C=N/O)cc2)c1
InChIInChI=1S/C20H18N3O3/c24-20(18-5-2-1-3-6-18)19-7-4-10-23(14-19)16-26-15-22-11-8-17(9-12-22)13-21-25/h1-14H,15-16H2/q+1/p+1
InChIKeyKWJDPAQSRBANFV-UHFFFAOYSA-O
MW349.39 g/mol
LogP1.93
Rot. Bonds7

About [1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone

[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone (PubChem CID 135926960) has the molecular formula C20H19N3O3+2 and a molecular weight of 349.39 g/mol. Its IUPAC name is [1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone
PubChem CID135926960
Molecular FormulaC20H19N3O3+2
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc[n+](COC[n+]2ccc(/C=N/O)cc2)c1
InChIInChI=1S/C20H18N3O3/c24-20(18-5-2-1-3-6-18)19-7-4-10-23(14-19)16-26-15-22-11-8-17(9-12-22)13-21-25/h1-14H,15-16H2/q+1/p+1
InChIKeyKWJDPAQSRBANFV-UHFFFAOYSA-O
XLogP1.93
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of [1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone?
The IUPAC name of [1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone (CID 135926960) is [1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone.
What is the SMILES notation for [1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone?
The canonical SMILES for [1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone is O=C(c1ccccc1)c1ccc[n+](COC[n+]2ccc(/C=N/O)cc2)c1.
What is the InChIKey of [1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone?
The InChIKey is KWJDPAQSRBANFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18N3O3/c24-20(18-5-2-1-3-6-18)19-7-4-10-23(14-19)16-26-15-22-11-8-17(9-12-22)13-21-25/h1-14H,15-16H2/q+1/p+1.
What are the key properties of [1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone?
[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone has a molecular weight of 349.39 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-phenylmethanone is sourced from PubChem (CID 135926960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).