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

C20H27BrN4O3 — CID 56678602

IUPAC(2S)-2-(4-nitrophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C20H27N4O3.BrH/c1-2-3-4-5-6-7-15-23-19-21-13-8-14-22(19)16-20(23,25)17-9-11-18(12-10-17)24(26)27;/h8-14,25H,2-7,15-16H2,1H3;1H/q+1;/p-1/t20-;/m1./s1
InChIKeyNBDIOYYXXBEERD-VEIFNGETSA-M
MW451.37 g/mol
LogP0.31
Rot. Bonds9

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

(2S)-2-(4-nitrophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 56678602) has the molecular formula C20H27BrN4O3 and a molecular weight of 451.37 g/mol. Its IUPAC name is (2S)-2-(4-nitrophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name(2S)-2-(4-nitrophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID56678602
Molecular FormulaC20H27BrN4O3
Molecular Weight451.37 g/mol
Exact Mass450.13
IUPAC Name(2S)-2-(4-nitrophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C20H27N4O3.BrH/c1-2-3-4-5-6-7-15-23-19-21-13-8-14-22(19)16-20(23,25)17-9-11-18(12-10-17)24(26)27;/h8-14,25H,2-7,15-16H2,1H3;1H/q+1;/p-1/t20-;/m1./s1
InChIKeyNBDIOYYXXBEERD-VEIFNGETSA-M
XLogP0.31
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-Nitro-phenyl)-phenyl-pyrimidin-5-yl-methanol
CID 13813649
(2S)-1-cyclododecyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56658111
(2S)-1-decyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56658126
(2S)-2-(4-fluorophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56661545
(2S)-1-cyclohexyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56661613
(2S)-1-cyclooctyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56661615
(2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56661625
(2S)-1-octyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56668504
(2S)-1-(1-adamantyl)-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56671983
(2S)-1-decyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56675272
(2S)-1-nonyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56675387
(2S)-2-phenyl-1-undecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56678726

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-nitrophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of (2S)-2-(4-nitrophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 56678602) is (2S)-2-(4-nitrophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for (2S)-2-(4-nitrophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for (2S)-2-(4-nitrophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1.[Br-].
What is the InChIKey of (2S)-2-(4-nitrophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is NBDIOYYXXBEERD-VEIFNGETSA-M. The full InChI is InChI=1S/C20H27N4O3.BrH/c1-2-3-4-5-6-7-15-23-19-21-13-8-14-22(19)16-20(23,25)17-9-11-18(12-10-17)24(26)27;/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-nitrophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
(2S)-2-(4-nitrophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 451.37 g/mol, XLogP of 0.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-nitrophenyl)-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 56678602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).