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

C20H27BrClN3O — CID 56661633

IUPAC(2S)-2-(4-chlorophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C20H27ClN3O.BrH/c1-2-3-4-5-6-7-15-24-19-22-13-8-14-23(19)16-20(24,25)17-9-11-18(21)12-10-17;/h8-14,25H,2-7,15-16H2,1H3;1H/q+1;/p-1/t20-;/m1./s1
InChIKeyHWOZTJBYMDXGQX-VEIFNGETSA-M
MW440.81 g/mol
LogP1.05
Rot. Bonds8

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

(2S)-2-(4-chlorophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 56661633) has the molecular formula C20H27BrClN3O and a molecular weight of 440.81 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID56661633
Molecular FormulaC20H27BrClN3O
Molecular Weight440.81 g/mol
Exact Mass439.10
IUPAC Name(2S)-2-(4-chlorophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C20H27ClN3O.BrH/c1-2-3-4-5-6-7-15-24-19-22-13-8-14-23(19)16-20(24,25)17-9-11-18(21)12-10-17;/h8-14,25H,2-7,15-16H2,1H3;1H/q+1;/p-1/t20-;/m1./s1
InChIKeyHWOZTJBYMDXGQX-VEIFNGETSA-M
XLogP1.05
TPSA40.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.81
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 56661633) is (2S)-2-(4-chlorophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1.[Br-].
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is HWOZTJBYMDXGQX-VEIFNGETSA-M. The full InChI is InChI=1S/C20H27ClN3O.BrH/c1-2-3-4-5-6-7-15-24-19-22-13-8-14-23(19)16-20(24,25)17-9-11-18(21)12-10-17;/h8-14,25H,2-7,15-16H2,1H3;1H/q+1;/p-1/t20-;/m1./s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
(2S)-2-(4-chlorophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 440.81 g/mol, XLogP of 1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 56661633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).