1-benzyl-2-(4-methylphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol bromide

C21H21BrN2O — CID 20994480

IUPAC1-benzyl-2-(4-methylphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol bromide
SMILESCc1ccc(C2(O)C[n+]3ccccc3N2Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C21H21N2O.BrH/c1-17-10-12-19(13-11-17)21(24)16-22-14-6-5-9-20(22)23(21)15-18-7-3-2-4-8-18;/h2-14,24H,15-16H2,1H3;1H/q+1;/p-1
InChIKeyDSRUWOZBZYMHPB-UHFFFAOYSA-M
MW397.32 g/mol
LogP0.15
Rot. Bonds3

About 1-benzyl-2-(4-methylphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol bromide

1-benzyl-2-(4-methylphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol bromide (PubChem CID 20994480) has the molecular formula C21H21BrN2O and a molecular weight of 397.32 g/mol. Its IUPAC name is 1-benzyl-2-(4-methylphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol bromide.

Molecular Properties

Compound Name1-benzyl-2-(4-methylphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol bromide
PubChem CID20994480
Molecular FormulaC21H21BrN2O
Molecular Weight397.32 g/mol
Exact Mass396.08
IUPAC Name1-benzyl-2-(4-methylphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol bromide
SMILESCc1ccc(C2(O)C[n+]3ccccc3N2Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C21H21N2O.BrH/c1-17-10-12-19(13-11-17)21(24)16-22-14-6-5-9-20(22)23(21)15-18-7-3-2-4-8-18;/h2-14,24H,15-16H2,1H3;1H/q+1;/p-1
InChIKeyDSRUWOZBZYMHPB-UHFFFAOYSA-M
XLogP0.15
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-benzyl-2-(4-methylphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 921271
(2S)-1-benzyl-2-phenyl-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 854640
(2R)-1-benzyl-2-(4-methoxyphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 34637337
1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 67300619
(2R)-2-(4-fluorophenyl)-1-phenyl-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 6939947
1-benzyl-2-(4-fluorophenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 4691141
1-benzyl-2-(4-ethoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 5054134
3-benzyl-2-methylidene-4-phenyl-1,3-thiazolidin-4-ol
CID 139469582
2-phenyl-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 67300735
1-benzyl-4-[(4-methylphenyl)methyl]piperidin-4-ol
CID 10592641
(3S)-1-benzyl-3-hydroxy-5-(4-methylphenyl)-3-phenylpyrrol-2-one
CID 101480970
1-benzyl-4-methylpiperidin-4-ol
CID 10845913

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(4-methylphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol bromide?
The IUPAC name of 1-benzyl-2-(4-methylphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol bromide (CID 20994480) is 1-benzyl-2-(4-methylphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol bromide.
What is the SMILES notation for 1-benzyl-2-(4-methylphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol bromide?
The canonical SMILES for 1-benzyl-2-(4-methylphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol bromide is Cc1ccc(C2(O)C[n+]3ccccc3N2Cc2ccccc2)cc1.[Br-].
What is the InChIKey of 1-benzyl-2-(4-methylphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol bromide?
The InChIKey is DSRUWOZBZYMHPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2O.BrH/c1-17-10-12-19(13-11-17)21(24)16-22-14-6-5-9-20(22)23(21)15-18-7-3-2-4-8-18;/h2-14,24H,15-16H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-2-(4-methylphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol bromide?
1-benzyl-2-(4-methylphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol bromide has a molecular weight of 397.32 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4-methylphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol bromide is sourced from PubChem (CID 20994480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).