2-[3-[[4-[[1-(2,2-dihydroxyethyl)pyridin-1-ium-3-yl]methoxy]phenoxy]methyl]pyridin-1-ium-1-yl]acetic acid

C22H24N2O6+2 — CID 5252024

IUPAC2-[3-[[4-[[1-(2,2-dihydroxyethyl)pyridin-1-ium-3-yl]methoxy]phenoxy]methyl]pyridin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[n+]1cccc(COc2ccc(OCc3ccc[n+](CC(O)O)c3)cc2)c1
InChIInChI=1S/C22H23N2O6/c25-21(26)13-23-9-1-3-17(11-23)15-29-19-5-7-20(8-6-19)30-16-18-4-2-10-24(12-18)14-22(27)28/h1-12,21,25-26H,13-16H2/q+1/p+1
InChIKeyQGUXXCHOAQFGCC-UHFFFAOYSA-O
MW412.44 g/mol
LogP0.81
Rot. Bonds10

About 2-[3-[[4-[[1-(2,2-dihydroxyethyl)pyridin-1-ium-3-yl]methoxy]phenoxy]methyl]pyridin-1-ium-1-yl]acetic acid

2-[3-[[4-[[1-(2,2-dihydroxyethyl)pyridin-1-ium-3-yl]methoxy]phenoxy]methyl]pyridin-1-ium-1-yl]acetic acid (PubChem CID 5252024) has the molecular formula C22H24N2O6+2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-[3-[[4-[[1-(2,2-dihydroxyethyl)pyridin-1-ium-3-yl]methoxy]phenoxy]methyl]pyridin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-[[1-(2,2-dihydroxyethyl)pyridin-1-ium-3-yl]methoxy]phenoxy]methyl]pyridin-1-ium-1-yl]acetic acid
PubChem CID5252024
Molecular FormulaC22H24N2O6+2
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name2-[3-[[4-[[1-(2,2-dihydroxyethyl)pyridin-1-ium-3-yl]methoxy]phenoxy]methyl]pyridin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[n+]1cccc(COc2ccc(OCc3ccc[n+](CC(O)O)c3)cc2)c1
InChIInChI=1S/C22H23N2O6/c25-21(26)13-23-9-1-3-17(11-23)15-29-19-5-7-20(8-6-19)30-16-18-4-2-10-24(12-18)14-22(27)28/h1-12,21,25-26H,13-16H2/q+1/p+1
InChIKeyQGUXXCHOAQFGCC-UHFFFAOYSA-O
XLogP0.81
TPSA103.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-[[4-[[1-(2,2-dihydroxyethyl)pyridin-1-ium-3-yl]methoxy]phenoxy]methyl]pyridin-1-ium-1-yl]acetic acid with MolForge

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Related Compounds

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4-hydroxy-2-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
CID 46843455
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
3-hydroxy-3-(4-phenylmethoxyphenyl)propanamide
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7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[[1-(2,2-dihydroxyethyl)pyridin-1-ium-3-yl]methoxy]phenoxy]methyl]pyridin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[3-[[4-[[1-(2,2-dihydroxyethyl)pyridin-1-ium-3-yl]methoxy]phenoxy]methyl]pyridin-1-ium-1-yl]acetic acid (CID 5252024) is 2-[3-[[4-[[1-(2,2-dihydroxyethyl)pyridin-1-ium-3-yl]methoxy]phenoxy]methyl]pyridin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[4-[[1-(2,2-dihydroxyethyl)pyridin-1-ium-3-yl]methoxy]phenoxy]methyl]pyridin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[4-[[1-(2,2-dihydroxyethyl)pyridin-1-ium-3-yl]methoxy]phenoxy]methyl]pyridin-1-ium-1-yl]acetic acid is O=C(O)C[n+]1cccc(COc2ccc(OCc3ccc[n+](CC(O)O)c3)cc2)c1.
What is the InChIKey of 2-[3-[[4-[[1-(2,2-dihydroxyethyl)pyridin-1-ium-3-yl]methoxy]phenoxy]methyl]pyridin-1-ium-1-yl]acetic acid?
The InChIKey is QGUXXCHOAQFGCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N2O6/c25-21(26)13-23-9-1-3-17(11-23)15-29-19-5-7-20(8-6-19)30-16-18-4-2-10-24(12-18)14-22(27)28/h1-12,21,25-26H,13-16H2/q+1/p+1.
What are the key properties of 2-[3-[[4-[[1-(2,2-dihydroxyethyl)pyridin-1-ium-3-yl]methoxy]phenoxy]methyl]pyridin-1-ium-1-yl]acetic acid?
2-[3-[[4-[[1-(2,2-dihydroxyethyl)pyridin-1-ium-3-yl]methoxy]phenoxy]methyl]pyridin-1-ium-1-yl]acetic acid has a molecular weight of 412.44 g/mol, XLogP of 0.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[[1-(2,2-dihydroxyethyl)pyridin-1-ium-3-yl]methoxy]phenoxy]methyl]pyridin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 5252024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).