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

C21H30BrN3O — CID 56675387

IUPAC(2S)-1-nonyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1.[Br-]
InChIInChI=1S/C21H30N3O.BrH/c1-2-3-4-5-6-7-11-17-24-20-22-15-12-16-23(20)18-21(24,25)19-13-9-8-10-14-19;/h8-10,12-16,25H,2-7,11,17-18H2,1H3;1H/q+1;/p-1/t21-;/m1./s1
InChIKeyQCXOODZIWGYNRE-ZMBIFBSDSA-M
MW420.40 g/mol
LogP0.79
Rot. Bonds9

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

(2S)-1-nonyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 56675387) has the molecular formula C21H30BrN3O and a molecular weight of 420.40 g/mol. Its IUPAC name is (2S)-1-nonyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name(2S)-1-nonyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID56675387
Molecular FormulaC21H30BrN3O
Molecular Weight420.40 g/mol
Exact Mass419.16
IUPAC Name(2S)-1-nonyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1.[Br-]
InChIInChI=1S/C21H30N3O.BrH/c1-2-3-4-5-6-7-11-17-24-20-22-15-12-16-23(20)18-21(24,25)19-13-9-8-10-14-19;/h8-10,12-16,25H,2-7,11,17-18H2,1H3;1H/q+1;/p-1/t21-;/m1./s1
InChIKeyQCXOODZIWGYNRE-ZMBIFBSDSA-M
XLogP0.79
TPSA40.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 50.79
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)-1-nonyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of (2S)-1-nonyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 56675387) is (2S)-1-nonyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for (2S)-1-nonyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for (2S)-1-nonyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is CCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1.[Br-].
What is the InChIKey of (2S)-1-nonyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is QCXOODZIWGYNRE-ZMBIFBSDSA-M. The full InChI is InChI=1S/C21H30N3O.BrH/c1-2-3-4-5-6-7-11-17-24-20-22-15-12-16-23(20)18-21(24,25)19-13-9-8-10-14-19;/h8-10,12-16,25H,2-7,11,17-18H2,1H3;1H/q+1;/p-1/t21-;/m1./s1.
What are the key properties of (2S)-1-nonyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
(2S)-1-nonyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 420.40 g/mol, XLogP of 0.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-nonyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 56675387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).