2-(1,2-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-4-ium-3-yl)acetonitrile iodide

C18H18IN3O — CID 18945028

IUPAC2-(1,2-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-4-ium-3-yl)acetonitrile iodide
SMILESCc1c(CC#N)[n+]2cccc(OCc3ccccc3)c2n1C.[I-]
InChIInChI=1S/C18H18N3O.HI/c1-14-16(10-11-19)21-12-6-9-17(18(21)20(14)2)22-13-15-7-4-3-5-8-15;/h3-9,12H,10,13H2,1-2H3;1H/q+1;/p-1
InChIKeyJGDOTALYCVDOJO-UHFFFAOYSA-M
MW419.27 g/mol
LogP-0.28
Rot. Bonds4

About 2-(1,2-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-4-ium-3-yl)acetonitrile iodide

2-(1,2-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-4-ium-3-yl)acetonitrile iodide (PubChem CID 18945028) has the molecular formula C18H18IN3O and a molecular weight of 419.27 g/mol. Its IUPAC name is 2-(1,2-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-4-ium-3-yl)acetonitrile iodide.

Molecular Properties

Compound Name2-(1,2-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-4-ium-3-yl)acetonitrile iodide
PubChem CID18945028
Molecular FormulaC18H18IN3O
Molecular Weight419.27 g/mol
Exact Mass419.05
IUPAC Name2-(1,2-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-4-ium-3-yl)acetonitrile iodide
SMILESCc1c(CC#N)[n+]2cccc(OCc3ccccc3)c2n1C.[I-]
InChIInChI=1S/C18H18N3O.HI/c1-14-16(10-11-19)21-12-6-9-17(18(21)20(14)2)22-13-15-7-4-3-5-8-15;/h3-9,12H,10,13H2,1-2H3;1H/q+1;/p-1
InChIKeyJGDOTALYCVDOJO-UHFFFAOYSA-M
XLogP-0.28
TPSA42.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,5-dideuterio-3,4-bis(phenylmethoxy)phenyl]acetonitrile
CID 156636132
2-phenylmethoxybenzonitrile;propane
CID 142369146
2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile
CID 129322944
2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
CID 22675467
4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile
CID 172914857
2-butoxy-6-phenylmethoxybenzonitrile
CID 90930969
methyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate
CID 15239991
2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile
CID 13075834
3-fluoro-2-(2-phenylmethoxyphenyl)benzonitrile
CID 169493439
ethanol;2-phenylacetonitrile
CID 70378956
bis(1-[(2-chlorophenyl)methyl]-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium);dichloride;hydrate
CID 173446373
1-[(3,5-dimethylphenyl)methyl]-2,3-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium chloride
CID 18945060

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-4-ium-3-yl)acetonitrile iodide?
The IUPAC name of 2-(1,2-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-4-ium-3-yl)acetonitrile iodide (CID 18945028) is 2-(1,2-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-4-ium-3-yl)acetonitrile iodide.
What is the SMILES notation for 2-(1,2-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-4-ium-3-yl)acetonitrile iodide?
The canonical SMILES for 2-(1,2-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-4-ium-3-yl)acetonitrile iodide is Cc1c(CC#N)[n+]2cccc(OCc3ccccc3)c2n1C.[I-].
What is the InChIKey of 2-(1,2-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-4-ium-3-yl)acetonitrile iodide?
The InChIKey is JGDOTALYCVDOJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N3O.HI/c1-14-16(10-11-19)21-12-6-9-17(18(21)20(14)2)22-13-15-7-4-3-5-8-15;/h3-9,12H,10,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(1,2-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-4-ium-3-yl)acetonitrile iodide?
2-(1,2-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-4-ium-3-yl)acetonitrile iodide has a molecular weight of 419.27 g/mol, XLogP of -0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-4-ium-3-yl)acetonitrile iodide is sourced from PubChem (CID 18945028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).