2-(4-chlorophenyl)-1-cyclooctyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide

C20H25BrClN3O — CID 67300608

IUPAC2-(4-chlorophenyl)-1-cyclooctyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESOC1(c2ccc(Cl)cc2)C[n+]2cccnc2N1C1CCCCCCC1.[Br-]
InChIInChI=1S/C20H25ClN3O.BrH/c21-17-11-9-16(10-12-17)20(25)15-23-14-6-13-22-19(23)24(20)18-7-4-2-1-3-5-8-18;/h6,9-14,18,25H,1-5,7-8,15H2;1H/q+1;/p-1
InChIKeyHRSOYCIZTDFRKB-UHFFFAOYSA-M
MW438.80 g/mol
LogP0.80
Rot. Bonds2

About 2-(4-chlorophenyl)-1-cyclooctyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide

2-(4-chlorophenyl)-1-cyclooctyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 67300608) has the molecular formula C20H25BrClN3O and a molecular weight of 438.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-cyclooctyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-cyclooctyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID67300608
Molecular FormulaC20H25BrClN3O
Molecular Weight438.80 g/mol
Exact Mass437.09
IUPAC Name2-(4-chlorophenyl)-1-cyclooctyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESOC1(c2ccc(Cl)cc2)C[n+]2cccnc2N1C1CCCCCCC1.[Br-]
InChIInChI=1S/C20H25ClN3O.BrH/c21-17-11-9-16(10-12-17)20(25)15-23-14-6-13-22-19(23)24(20)18-7-4-2-1-3-5-8-18;/h6,9-14,18,25H,1-5,7-8,15H2;1H/q+1;/p-1
InChIKeyHRSOYCIZTDFRKB-UHFFFAOYSA-M
XLogP0.80
TPSA40.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.80
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-cyclooctyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of 2-(4-chlorophenyl)-1-cyclooctyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 67300608) is 2-(4-chlorophenyl)-1-cyclooctyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for 2-(4-chlorophenyl)-1-cyclooctyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for 2-(4-chlorophenyl)-1-cyclooctyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is OC1(c2ccc(Cl)cc2)C[n+]2cccnc2N1C1CCCCCCC1.[Br-].
What is the InChIKey of 2-(4-chlorophenyl)-1-cyclooctyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is HRSOYCIZTDFRKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25ClN3O.BrH/c21-17-11-9-16(10-12-17)20(25)15-23-14-6-13-22-19(23)24(20)18-7-4-2-1-3-5-8-18;/h6,9-14,18,25H,1-5,7-8,15H2;1H/q+1;/p-1.
What are the key properties of 2-(4-chlorophenyl)-1-cyclooctyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
2-(4-chlorophenyl)-1-cyclooctyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 438.80 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-cyclooctyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 67300608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).