5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole nitrate

C21H18N4O5 — CID 142704201

IUPAC5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole nitrate
SMILESO=[N+]([O-])[O-].c1ccc(OCc2ccc(Cc3cc(-c4ccc[nH+]c4)on3)cc2)nc1
InChIInChI=1S/C21H17N3O2.NO3/c1-2-11-23-21(5-1)25-15-17-8-6-16(7-9-17)12-19-13-20(26-24-19)18-4-3-10-22-14-18;2-1(3)4/h1-11,13-14H,12,15H2;/q;-1/p+1
InChIKeyXZXQIHXQDQNDHO-UHFFFAOYSA-O
MW406.40 g/mol
LogP3.48
Rot. Bonds6

About 5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole nitrate

5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole nitrate (PubChem CID 142704201) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole nitrate.

Molecular Properties

Compound Name5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole nitrate
PubChem CID142704201
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole nitrate
SMILESO=[N+]([O-])[O-].c1ccc(OCc2ccc(Cc3cc(-c4ccc[nH+]c4)on3)cc2)nc1
InChIInChI=1S/C21H17N3O2.NO3/c1-2-11-23-21(5-1)25-15-17-8-6-16(7-9-17)12-19-13-20(26-24-19)18-4-3-10-22-14-18;2-1(3)4/h1-11,13-14H,12,15H2;/q;-1/p+1
InChIKeyXZXQIHXQDQNDHO-UHFFFAOYSA-O
XLogP3.48
TPSA128.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tris(5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole);phosphate
CID 142704203
1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine
CID 163830432
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]amino]pentanoic acid
CID 90714189
tert-butyl formate;tert-butyl N-methyl-N-[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]carbamate
CID 143825626
2-[(3-nitrophenyl)methoxy]pyridine
CID 112788687
3-[3-[[4-(phenoxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 59255496
3-[[6-[(3-chlorophenyl)methoxy]-3-pyridinyl]methyl]-5-pyridin-3-yl-1,2-oxazole
CID 175811539
3-[(2-nitrophenoxy)methyl]-5-phenyl-1,2-oxazole
CID 9013397
2-[3-[3-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]-1,3,5,2-trioxazinane-4,6-dione
CID 175052236
3-[3-[[6-[3-(4-phenylmethoxyphenyl)propoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 138682477
2-(pyridin-4-ylmethoxy)pyridine
CID 126954867
2-[[3-fluoro-4-[(E)-2-nitroethenyl]phenyl]methoxy]pyridine
CID 59255489

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole nitrate?
The IUPAC name of 5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole nitrate (CID 142704201) is 5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole nitrate.
What is the SMILES notation for 5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole nitrate?
The canonical SMILES for 5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole nitrate is O=[N+]([O-])[O-].c1ccc(OCc2ccc(Cc3cc(-c4ccc[nH+]c4)on3)cc2)nc1.
What is the InChIKey of 5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole nitrate?
The InChIKey is XZXQIHXQDQNDHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17N3O2.NO3/c1-2-11-23-21(5-1)25-15-17-8-6-16(7-9-17)12-19-13-20(26-24-19)18-4-3-10-22-14-18;2-1(3)4/h1-11,13-14H,12,15H2;/q;-1/p+1.
What are the key properties of 5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole nitrate?
5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole nitrate has a molecular weight of 406.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole nitrate is sourced from PubChem (CID 142704201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).