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

C21H30BrN3O2 — CID 56661611

IUPAC(2S)-2-(4-methoxyphenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(OC)cc1.[Br-]
InChIInChI=1S/C21H30N3O2.BrH/c1-3-4-5-6-7-8-16-24-20-22-14-9-15-23(20)17-21(24,25)18-10-12-19(26-2)13-11-18;/h9-15,25H,3-8,16-17H2,1-2H3;1H/q+1;/p-1/t21-;/m1./s1
InChIKeySACIPYLKUXTVNF-ZMBIFBSDSA-M
MW436.39 g/mol
LogP0.41
Rot. Bonds9

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

(2S)-2-(4-methoxyphenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 56661611) has the molecular formula C21H30BrN3O2 and a molecular weight of 436.39 g/mol. Its IUPAC name is (2S)-2-(4-methoxyphenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name(2S)-2-(4-methoxyphenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID56661611
Molecular FormulaC21H30BrN3O2
Molecular Weight436.39 g/mol
Exact Mass435.15
IUPAC Name(2S)-2-(4-methoxyphenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(OC)cc1.[Br-]
InChIInChI=1S/C21H30N3O2.BrH/c1-3-4-5-6-7-8-16-24-20-22-14-9-15-23(20)17-21(24,25)18-10-12-19(26-2)13-11-18;/h9-15,25H,3-8,16-17H2,1-2H3;1H/q+1;/p-1/t21-;/m1./s1
InChIKeySACIPYLKUXTVNF-ZMBIFBSDSA-M
XLogP0.41
TPSA49.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

Thonzylamine
CID 5457
Thonzonium
CID 5456
Thonzylamine Hydrochloride
CID 6136
Thonzonium Bromide
CID 11102
2-(4-Methoxyphenyl)imidazo[1,2-a]pyrimidine
CID 404537
2-(3-Fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrimidine
CID 751904
5-Imidazol-1-ylmethyl-2-(4-methoxy-phenyl)pyridine
CID 44456190
2-[4-[(2,4-Dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 199200
4-[4-(4-Methoxyphenyl)-2-pyrimidinyl]benzenol
CID 1479927
6-Bromo-2-(4-methoxyphenyl)imidazo[1,2-a]pyrimidine
CID 3519224
2-{1-Isopropyl-4-[4-(pyrimidin-2-yloxy)benzyl]piperazin-2-yl}ethanol
CID 16190113
2-(4-Methoxyphenyl)-1-octylimidazo[1,2-a]pyrimidin-4-ium perchlorate
CID 50940715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyphenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of (2S)-2-(4-methoxyphenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 56661611) is (2S)-2-(4-methoxyphenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for (2S)-2-(4-methoxyphenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for (2S)-2-(4-methoxyphenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(OC)cc1.[Br-].
What is the InChIKey of (2S)-2-(4-methoxyphenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is SACIPYLKUXTVNF-ZMBIFBSDSA-M. The full InChI is InChI=1S/C21H30N3O2.BrH/c1-3-4-5-6-7-8-16-24-20-22-14-9-15-23(20)17-21(24,25)18-10-12-19(26-2)13-11-18;/h9-15,25H,3-8,16-17H2,1-2H3;1H/q+1;/p-1/t21-;/m1./s1.
What are the key properties of (2S)-2-(4-methoxyphenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
(2S)-2-(4-methoxyphenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 436.39 g/mol, XLogP of 0.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyphenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 56661611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).