8-hydroxy-8-oxooctanoate;2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine

C20H25N5O4 — CID 139050436

IUPAC8-hydroxy-8-oxooctanoate;2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine
SMILESO=C([O-])CCCCCCC(=O)O.c1ccc(C[n+]2cc[nH]c2-c2ncc[nH]2)nc1
InChIInChI=1S/C12H11N5.C8H14O4/c1-2-4-13-10(3-1)9-17-8-7-16-12(17)11-14-5-6-15-11;9-7(10)5-3-1-2-4-6-8(11)12/h1-8H,9H2,(H,14,15,16);1-6H2,(H,9,10)(H,11,12)
InChIKeyHYNYKWUYYUFWQP-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.30
Rot. Bonds10

About 8-hydroxy-8-oxooctanoate;2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine

8-hydroxy-8-oxooctanoate;2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine (PubChem CID 139050436) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 8-hydroxy-8-oxooctanoate;2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine.

Molecular Properties

Compound Name8-hydroxy-8-oxooctanoate;2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine
PubChem CID139050436
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name8-hydroxy-8-oxooctanoate;2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine
SMILESO=C([O-])CCCCCCC(=O)O.c1ccc(C[n+]2cc[nH]c2-c2ncc[nH]2)nc1
InChIInChI=1S/C12H11N5.C8H14O4/c1-2-4-13-10(3-1)9-17-8-7-16-12(17)11-14-5-6-15-11;9-7(10)5-3-1-2-4-6-8(11)12/h1-8H,9H2,(H,14,15,16);1-6H2,(H,9,10)(H,11,12)
InChIKeyHYNYKWUYYUFWQP-UHFFFAOYSA-N
XLogP1.30
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pirmagrel
CID 55390
Imidazo[1,5-a]pyridine-5-heptanoic acid
CID 13206139
8-Imidazo[1,5-a]pyridin-5-yl-octanoic acid
CID 13206140
5-Imidazo[1,5-a]pyridin-5-yl-pentanoic acid
CID 13206142
4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
CID 86293392
3-Imidazo[1,2-a]pyridin-6-yl-2-(1H-imidazol-4-yl)-propionic acid
CID 44308235
3-(6-Amino-pyridin-2-yl)-2-(1H-imidazol-4-yl)-propionic acid
CID 9834556
6-(3-Methyl-imidazo[1,5-a]pyridin-5-yl)-hexanoic acid
CID 13206159
(S)-2-amino-6-(1-phenyl-1H-imidazol-5-yl)hexanoic acid
CID 44586306
(S)-2-amino-7-(1-phenyl-1H-imidazol-5-yl)heptanoic acid
CID 44586307
(3S*,4S*)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 70744680
(3S*,4R*)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 70774654

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-oxooctanoate;2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine?
The IUPAC name of 8-hydroxy-8-oxooctanoate;2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine (CID 139050436) is 8-hydroxy-8-oxooctanoate;2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine.
What is the SMILES notation for 8-hydroxy-8-oxooctanoate;2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine?
The canonical SMILES for 8-hydroxy-8-oxooctanoate;2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine is O=C([O-])CCCCCCC(=O)O.c1ccc(C[n+]2cc[nH]c2-c2ncc[nH]2)nc1.
What is the InChIKey of 8-hydroxy-8-oxooctanoate;2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine?
The InChIKey is HYNYKWUYYUFWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5.C8H14O4/c1-2-4-13-10(3-1)9-17-8-7-16-12(17)11-14-5-6-15-11;9-7(10)5-3-1-2-4-6-8(11)12/h1-8H,9H2,(H,14,15,16);1-6H2,(H,9,10)(H,11,12).
What are the key properties of 8-hydroxy-8-oxooctanoate;2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine?
8-hydroxy-8-oxooctanoate;2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine has a molecular weight of 399.45 g/mol, XLogP of 1.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-oxooctanoate;2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine is sourced from PubChem (CID 139050436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).