5-[3-(3,5-diphenylpyridin-1-ium-1-yl)propyl]benzene-1,3-diol

C26H24NO2+ — CID 152900593

IUPAC5-[3-(3,5-diphenylpyridin-1-ium-1-yl)propyl]benzene-1,3-diol
SMILESOc1cc(O)cc(CCC[n+]2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1
InChIInChI=1S/C26H23NO2/c28-25-14-20(15-26(29)17-25)8-7-13-27-18-23(21-9-3-1-4-10-21)16-24(19-27)22-11-5-2-6-12-22/h1-6,9-12,14-19H,7-8,13H2,(H-,28,29)/p+1
InChIKeyUFGNHZWGMMSKCJ-UHFFFAOYSA-O
MW382.48 g/mol
LogP5.35
Rot. Bonds6

About 5-[3-(3,5-diphenylpyridin-1-ium-1-yl)propyl]benzene-1,3-diol

5-[3-(3,5-diphenylpyridin-1-ium-1-yl)propyl]benzene-1,3-diol (PubChem CID 152900593) has the molecular formula C26H24NO2+ and a molecular weight of 382.48 g/mol. Its IUPAC name is 5-[3-(3,5-diphenylpyridin-1-ium-1-yl)propyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[3-(3,5-diphenylpyridin-1-ium-1-yl)propyl]benzene-1,3-diol
PubChem CID152900593
Molecular FormulaC26H24NO2+
Molecular Weight382.48 g/mol
Exact Mass382.18
IUPAC Name5-[3-(3,5-diphenylpyridin-1-ium-1-yl)propyl]benzene-1,3-diol
SMILESOc1cc(O)cc(CCC[n+]2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1
InChIInChI=1S/C26H23NO2/c28-25-14-20(15-26(29)17-25)8-7-13-27-18-23(21-9-3-1-4-10-21)16-24(19-27)22-11-5-2-6-12-22/h1-6,9-12,14-19H,7-8,13H2,(H-,28,29)/p+1
InChIKeyUFGNHZWGMMSKCJ-UHFFFAOYSA-O
XLogP5.35
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3,5-diphenylpyridin-1-ium
CID 71382796
5-(12-phenyldodecyl)benzene-1,3-diol
CID 44575635
3,5-dimethyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide
CID 24781686
5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol
CID 101039631
5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol
CID 71394044
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
5-[3-(2-hydroxyphenyl)propyl]benzene-1,3-diol
CID 139309701
methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 158181985
CID 175718629
CID 175718629
1-(4-ethylphenyl)-3,5-diphenylbenzene
CID 123998830
4-methyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide
CID 24781680
5-pentacosylbenzene-1,3-diol
CID 159617875

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-diphenylpyridin-1-ium-1-yl)propyl]benzene-1,3-diol?
The IUPAC name of 5-[3-(3,5-diphenylpyridin-1-ium-1-yl)propyl]benzene-1,3-diol (CID 152900593) is 5-[3-(3,5-diphenylpyridin-1-ium-1-yl)propyl]benzene-1,3-diol.
What is the SMILES notation for 5-[3-(3,5-diphenylpyridin-1-ium-1-yl)propyl]benzene-1,3-diol?
The canonical SMILES for 5-[3-(3,5-diphenylpyridin-1-ium-1-yl)propyl]benzene-1,3-diol is Oc1cc(O)cc(CCC[n+]2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1.
What is the InChIKey of 5-[3-(3,5-diphenylpyridin-1-ium-1-yl)propyl]benzene-1,3-diol?
The InChIKey is UFGNHZWGMMSKCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23NO2/c28-25-14-20(15-26(29)17-25)8-7-13-27-18-23(21-9-3-1-4-10-21)16-24(19-27)22-11-5-2-6-12-22/h1-6,9-12,14-19H,7-8,13H2,(H-,28,29)/p+1.
What are the key properties of 5-[3-(3,5-diphenylpyridin-1-ium-1-yl)propyl]benzene-1,3-diol?
5-[3-(3,5-diphenylpyridin-1-ium-1-yl)propyl]benzene-1,3-diol has a molecular weight of 382.48 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-diphenylpyridin-1-ium-1-yl)propyl]benzene-1,3-diol is sourced from PubChem (CID 152900593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).