1-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-[4-[4-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-oxoethyl]phenoxy]phenyl]ethanone

C28H26N2O5+2 — CID 24844733

IUPAC1-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-[4-[4-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-oxoethyl]phenoxy]phenyl]ethanone
SMILESO=C(Cc1ccc(Oc2ccc(CC(=O)[n+]3ccccc3CO)cc2)cc1)[n+]1ccccc1CO
InChIInChI=1S/C28H26N2O5/c31-19-23-5-1-3-15-29(23)27(33)17-21-7-11-25(12-8-21)35-26-13-9-22(10-14-26)18-28(34)30-16-4-2-6-24(30)20-32/h1-16,31-32H,17-20H2/q+2
InChIKeyGWVIESZVJJUXDS-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.80
Rot. Bonds8

About 1-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-[4-[4-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-oxoethyl]phenoxy]phenyl]ethanone

1-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-[4-[4-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-oxoethyl]phenoxy]phenyl]ethanone (PubChem CID 24844733) has the molecular formula C28H26N2O5+2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-[4-[4-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-oxoethyl]phenoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-[4-[4-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-oxoethyl]phenoxy]phenyl]ethanone
PubChem CID24844733
Molecular FormulaC28H26N2O5+2
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name1-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-[4-[4-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-oxoethyl]phenoxy]phenyl]ethanone
SMILESO=C(Cc1ccc(Oc2ccc(CC(=O)[n+]3ccccc3CO)cc2)cc1)[n+]1ccccc1CO
InChIInChI=1S/C28H26N2O5/c31-19-23-5-1-3-15-29(23)27(33)17-21-7-11-25(12-8-21)35-26-13-9-22(10-14-26)18-28(34)30-16-4-2-6-24(30)20-32/h1-16,31-32H,17-20H2/q+2
InChIKeyGWVIESZVJJUXDS-UHFFFAOYSA-N
XLogP2.80
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromopyridin-1-ium-1-yl)-2-(4-methoxyphenyl)ethanone
CID 134122097
ethane;2-(4-phenoxyphenyl)acetamide
CID 142070944
N-methyl-2-(4-phenoxyphenyl)acetamide
CID 20806825
2-(4-ethylphenyl)-1-(4-phenoxyphenyl)ethanone
CID 158282990
1-[4-(4-chlorophenoxy)phenyl]-3-phenylpropan-2-one
CID 157438044
4-[2-(hydroxymethyl)phenoxy]benzamide
CID 28946171
2-(4-bromophenyl)-1-(4-phenoxyphenyl)ethanone
CID 14256935
2-methyl-N-[2-(4-phenoxyphenyl)ethyl]propanamide
CID 22953723
6-chloro-1-(4-phenoxyphenyl)hexan-2-one
CID 176903490
3-[4-[[2-[[4-(3-aminophenoxy)phenyl]methyl]phenyl]methyl]phenoxy]aniline
CID 141141650
2-(4-pyridin-4-yloxyphenyl)acetic acid
CID 61395502
1-[4-(4-chlorophenoxy)phenyl]propan-2-one
CID 18000323

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-[4-[4-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-oxoethyl]phenoxy]phenyl]ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-[4-[4-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-oxoethyl]phenoxy]phenyl]ethanone (CID 24844733) is 1-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-[4-[4-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-oxoethyl]phenoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-[4-[4-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-oxoethyl]phenoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-[4-[4-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-oxoethyl]phenoxy]phenyl]ethanone is O=C(Cc1ccc(Oc2ccc(CC(=O)[n+]3ccccc3CO)cc2)cc1)[n+]1ccccc1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-[4-[4-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-oxoethyl]phenoxy]phenyl]ethanone?
The InChIKey is GWVIESZVJJUXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c31-19-23-5-1-3-15-29(23)27(33)17-21-7-11-25(12-8-21)35-26-13-9-22(10-14-26)18-28(34)30-16-4-2-6-24(30)20-32/h1-16,31-32H,17-20H2/q+2.
What are the key properties of 1-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-[4-[4-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-oxoethyl]phenoxy]phenyl]ethanone?
1-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-[4-[4-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-oxoethyl]phenoxy]phenyl]ethanone has a molecular weight of 470.53 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-[4-[4-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-oxoethyl]phenoxy]phenyl]ethanone is sourced from PubChem (CID 24844733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).