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

C18H23ClN3O+ — CID 67300486

IUPAC2-(4-chlorophenyl)-1-hexyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESCCCCCCN1c2nccc[n+]2CC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN3O/c1-2-3-4-5-13-22-17-20-11-6-12-21(17)14-18(22,23)15-7-9-16(19)10-8-15/h6-12,23H,2-5,13-14H2,1H3/q+1
InChIKeyBXLCENIQJMZITE-UHFFFAOYSA-N
MW332.86 g/mol
LogP3.27
Rot. Bonds6

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

2-(4-chlorophenyl)-1-hexyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (PubChem CID 67300486) has the molecular formula C18H23ClN3O+ and a molecular weight of 332.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-hexyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-hexyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
PubChem CID67300486
Molecular FormulaC18H23ClN3O+
Molecular Weight332.86 g/mol
Exact Mass332.15
IUPAC Name2-(4-chlorophenyl)-1-hexyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESCCCCCCN1c2nccc[n+]2CC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN3O/c1-2-3-4-5-13-22-17-20-11-6-12-21(17)14-18(22,23)15-7-9-16(19)10-8-15/h6-12,23H,2-5,13-14H2,1H3/q+1
InChIKeyBXLCENIQJMZITE-UHFFFAOYSA-N
XLogP3.27
TPSA40.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 53.27
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 2-(4-chlorophenyl)-1-hexyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The IUPAC name of 2-(4-chlorophenyl)-1-hexyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (CID 67300486) is 2-(4-chlorophenyl)-1-hexyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.
What is the SMILES notation for 2-(4-chlorophenyl)-1-hexyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The canonical SMILES for 2-(4-chlorophenyl)-1-hexyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is CCCCCCN1c2nccc[n+]2CC1(O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-hexyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The InChIKey is BXLCENIQJMZITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN3O/c1-2-3-4-5-13-22-17-20-11-6-12-21(17)14-18(22,23)15-7-9-16(19)10-8-15/h6-12,23H,2-5,13-14H2,1H3/q+1.
What are the key properties of 2-(4-chlorophenyl)-1-hexyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
2-(4-chlorophenyl)-1-hexyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol has a molecular weight of 332.86 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-hexyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is sourced from PubChem (CID 67300486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).