bis(1-[(2-chlorophenyl)methyl]-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium);dichloride;hydrate

C42H38Cl4N4O3 — CID 173446373

IUPACbis(1-[(2-chlorophenyl)methyl]-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium);dichloride;hydrate
SMILESClc1ccccc1C[n+]1ccn2cccc(OCc3ccccc3)c21.Clc1ccccc1C[n+]1ccn2cccc(OCc3ccccc3)c21.O.[Cl-].[Cl-]
InChIInChI=1S/2C21H18ClN2O.2ClH.H2O/c2*22-19-10-5-4-9-18(19)15-24-14-13-23-12-6-11-20(21(23)24)25-16-17-7-2-1-3-8-17;;;/h2*1-14H,15-16H2;2*1H;1H2/q2*+1;;;/p-2
InChIKeyCQBYBYIHGZPODI-UHFFFAOYSA-L
MW788.60 g/mol
LogP2.20
Rot. Bonds10

About bis(1-[(2-chlorophenyl)methyl]-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium);dichloride;hydrate

bis(1-[(2-chlorophenyl)methyl]-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium);dichloride;hydrate (PubChem CID 173446373) has the molecular formula C42H38Cl4N4O3 and a molecular weight of 788.60 g/mol. Its IUPAC name is bis(1-[(2-chlorophenyl)methyl]-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium);dichloride;hydrate.

Molecular Properties

Compound Namebis(1-[(2-chlorophenyl)methyl]-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium);dichloride;hydrate
PubChem CID173446373
Molecular FormulaC42H38Cl4N4O3
Molecular Weight788.60 g/mol
Exact Mass786.17
IUPAC Namebis(1-[(2-chlorophenyl)methyl]-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium);dichloride;hydrate
SMILESClc1ccccc1C[n+]1ccn2cccc(OCc3ccccc3)c21.Clc1ccccc1C[n+]1ccn2cccc(OCc3ccccc3)c21.O.[Cl-].[Cl-]
InChIInChI=1S/2C21H18ClN2O.2ClH.H2O/c2*22-19-10-5-4-9-18(19)15-24-14-13-23-12-6-11-20(21(23)24)25-16-17-7-2-1-3-8-17;;;/h2*1-14H,15-16H2;2*1H;1H2/q2*+1;;;/p-2
InChIKeyCQBYBYIHGZPODI-UHFFFAOYSA-L
XLogP2.20
TPSA66.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500788.60
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenyl)methoxy]pyridin-2-amine;3-phenylmethoxypyridin-2-amine
CID 161313048
magnesium;1-chloro-2-(phenylmethoxy)benzene;bromide
CID 91655253
1-[(3,5-dimethylphenyl)methyl]-2,3-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium chloride
CID 18945060
2-chloro-4-fluoro-1-phenylmethoxybenzene
CID 58086731
1-chloro-4-fluoro-2-phenylmethoxybenzene
CID 91656120
2-methoxy-8-phenylmethoxyindolizine
CID 10562828
1-(3-chloropropyl)-3-phenylmethoxypyridin-2-one
CID 59537177
1-[(2-phenylmethoxyphenyl)methyl]imidazole
CID 12903383
1-chloro-2-[[2-(chloromethyl)phenoxy]methyl]-4-fluorobenzene
CID 102616567
3-[(2,6-dichlorophenyl)methoxy]pyridin-2-amine;3-phenylmethoxypyridin-2-amine
CID 161236656
(8-phenylmethoxyimidazo[1,2-a]pyridin-2-yl)methanamine
CID 82055890
4-phenylmethoxytriazolo[1,5-a]pyridine
CID 129296663

Frequently Asked Questions

What is the IUPAC name of bis(1-[(2-chlorophenyl)methyl]-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium);dichloride;hydrate?
The IUPAC name of bis(1-[(2-chlorophenyl)methyl]-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium);dichloride;hydrate (CID 173446373) is bis(1-[(2-chlorophenyl)methyl]-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium);dichloride;hydrate.
What is the SMILES notation for bis(1-[(2-chlorophenyl)methyl]-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium);dichloride;hydrate?
The canonical SMILES for bis(1-[(2-chlorophenyl)methyl]-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium);dichloride;hydrate is Clc1ccccc1C[n+]1ccn2cccc(OCc3ccccc3)c21.Clc1ccccc1C[n+]1ccn2cccc(OCc3ccccc3)c21.O.[Cl-].[Cl-].
What is the InChIKey of bis(1-[(2-chlorophenyl)methyl]-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium);dichloride;hydrate?
The InChIKey is CQBYBYIHGZPODI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H18ClN2O.2ClH.H2O/c2*22-19-10-5-4-9-18(19)15-24-14-13-23-12-6-11-20(21(23)24)25-16-17-7-2-1-3-8-17;;;/h2*1-14H,15-16H2;2*1H;1H2/q2*+1;;;/p-2.
What are the key properties of bis(1-[(2-chlorophenyl)methyl]-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium);dichloride;hydrate?
bis(1-[(2-chlorophenyl)methyl]-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium);dichloride;hydrate has a molecular weight of 788.60 g/mol, XLogP of 2.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[(2-chlorophenyl)methyl]-8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium);dichloride;hydrate is sourced from PubChem (CID 173446373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).