1-[(3,5-dimethylphenyl)methyl]-2,3-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium chloride

C25H27ClN2O — CID 18945060

IUPAC1-[(3,5-dimethylphenyl)methyl]-2,3-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium chloride
SMILESCc1cc(C)cc(C[n+]2c(C)c(C)n3cccc(OCc4ccccc4)c32)c1.[Cl-]
InChIInChI=1S/C25H27N2O.ClH/c1-18-13-19(2)15-23(14-18)16-27-21(4)20(3)26-12-8-11-24(25(26)27)28-17-22-9-6-5-7-10-22;/h5-15H,16-17H2,1-4H3;1H/q+1;/p-1
InChIKeyQRMFGONJLYSJRN-UHFFFAOYSA-M
MW406.96 g/mol
LogP2.09
Rot. Bonds5

About 1-[(3,5-dimethylphenyl)methyl]-2,3-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium chloride

1-[(3,5-dimethylphenyl)methyl]-2,3-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium chloride (PubChem CID 18945060) has the molecular formula C25H27ClN2O and a molecular weight of 406.96 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-2,3-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium chloride.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-2,3-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium chloride
PubChem CID18945060
Molecular FormulaC25H27ClN2O
Molecular Weight406.96 g/mol
Exact Mass406.18
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-2,3-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium chloride
SMILESCc1cc(C)cc(C[n+]2c(C)c(C)n3cccc(OCc4ccccc4)c32)c1.[Cl-]
InChIInChI=1S/C25H27N2O.ClH/c1-18-13-19(2)15-23(14-18)16-27-21(4)20(3)26-12-8-11-24(25(26)27)28-17-22-9-6-5-7-10-22;/h5-15H,16-17H2,1-4H3;1H/q+1;/p-1
InChIKeyQRMFGONJLYSJRN-UHFFFAOYSA-M
XLogP2.09
TPSA17.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trimethyl-8-[(2,3,4,5,6-pentafluorophenyl)methoxy]imidazo[1,2-a]pyridin-1-ium
CID 90780176
8-chloro-4-methyl-2-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 165370307
bis(1-[(2-chlorophenyl)methyl]-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium);dichloride;hydrate
CID 173446373
1-methyl-4-(2-phenylmethoxyphenoxy)benzene
CID 12993342
1,3-dimethyl-5-(phenoxymethyl)benzene
CID 20649368
5-(3,5-dimethylphenyl)-2-phenylmethoxybenzaldehyde
CID 172650078
CID 91468453
CID 91468453
1,3-bis[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-5-methylbenzene
CID 102395902
3-[(3,5-dimethylphenyl)methoxy]pyridine-2-carboxylic acid
CID 61380273
1-(3-chloropropyl)-3-phenylmethoxypyridin-2-one
CID 59537177
1-chloro-6-methyl-2-phenylmethoxynaphthalene
CID 143228673
2-methoxy-8-phenylmethoxyindolizine
CID 10562828

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-2,3-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium chloride?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-2,3-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium chloride (CID 18945060) is 1-[(3,5-dimethylphenyl)methyl]-2,3-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium chloride.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-2,3-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium chloride?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-2,3-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium chloride is Cc1cc(C)cc(C[n+]2c(C)c(C)n3cccc(OCc4ccccc4)c32)c1.[Cl-].
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-2,3-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium chloride?
The InChIKey is QRMFGONJLYSJRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27N2O.ClH/c1-18-13-19(2)15-23(14-18)16-27-21(4)20(3)26-12-8-11-24(25(26)27)28-17-22-9-6-5-7-10-22;/h5-15H,16-17H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-2,3-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium chloride?
1-[(3,5-dimethylphenyl)methyl]-2,3-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium chloride has a molecular weight of 406.96 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]-2,3-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium chloride is sourced from PubChem (CID 18945060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).