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

C22H31BrN4O3 — CID 56675272

IUPAC(2S)-1-decyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C22H31N4O3.BrH/c1-2-3-4-5-6-7-8-9-17-25-21-23-15-10-16-24(21)18-22(25,27)19-11-13-20(14-12-19)26(28)29;/h10-16,27H,2-9,17-18H2,1H3;1H/q+1;/p-1/t22-;/m1./s1
InChIKeyDBOBTQHIGNXKKK-VZYDHVRKSA-M
MW479.42 g/mol
LogP1.09
Rot. Bonds11

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

(2S)-1-decyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 56675272) has the molecular formula C22H31BrN4O3 and a molecular weight of 479.42 g/mol. Its IUPAC name is (2S)-1-decyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name(2S)-1-decyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID56675272
Molecular FormulaC22H31BrN4O3
Molecular Weight479.42 g/mol
Exact Mass478.16
IUPAC Name(2S)-1-decyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C22H31N4O3.BrH/c1-2-3-4-5-6-7-8-9-17-25-21-23-15-10-16-24(21)18-22(25,27)19-11-13-20(14-12-19)26(28)29;/h10-16,27H,2-9,17-18H2,1H3;1H/q+1;/p-1/t22-;/m1./s1
InChIKeyDBOBTQHIGNXKKK-VZYDHVRKSA-M
XLogP1.09
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 51.09
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-decyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of (2S)-1-decyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 56675272) is (2S)-1-decyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for (2S)-1-decyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for (2S)-1-decyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is CCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1.[Br-].
What is the InChIKey of (2S)-1-decyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is DBOBTQHIGNXKKK-VZYDHVRKSA-M. The full InChI is InChI=1S/C22H31N4O3.BrH/c1-2-3-4-5-6-7-8-9-17-25-21-23-15-10-16-24(21)18-22(25,27)19-11-13-20(14-12-19)26(28)29;/h10-16,27H,2-9,17-18H2,1H3;1H/q+1;/p-1/t22-;/m1./s1.
What are the key properties of (2S)-1-decyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
(2S)-1-decyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 479.42 g/mol, XLogP of 1.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-decyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 56675272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).