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

C24H33BrN4O3 — CID 56658111

IUPAC(2S)-1-cyclododecyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESO=[N+]([O-])c1ccc([C@]2(O)C[n+]3cccnc3N2C2CCCCCCCCCCC2)cc1.[Br-]
InChIInChI=1S/C24H33N4O3.BrH/c29-24(20-13-15-22(16-14-20)28(30)31)19-26-18-10-17-25-23(26)27(24)21-11-8-6-4-2-1-3-5-7-9-12-21;/h10,13-18,21,29H,1-9,11-12,19H2;1H/q+1;/p-1/t24-;/m1./s1
InChIKeyIIBOSUVSEDMLBA-GJFSDDNBSA-M
MW505.46 g/mol
LogP1.62
Rot. Bonds3

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

(2S)-1-cyclododecyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 56658111) has the molecular formula C24H33BrN4O3 and a molecular weight of 505.46 g/mol. Its IUPAC name is (2S)-1-cyclododecyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name(2S)-1-cyclododecyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID56658111
Molecular FormulaC24H33BrN4O3
Molecular Weight505.46 g/mol
Exact Mass504.17
IUPAC Name(2S)-1-cyclododecyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESO=[N+]([O-])c1ccc([C@]2(O)C[n+]3cccnc3N2C2CCCCCCCCCCC2)cc1.[Br-]
InChIInChI=1S/C24H33N4O3.BrH/c29-24(20-13-15-22(16-14-20)28(30)31)19-26-18-10-17-25-23(26)27(24)21-11-8-6-4-2-1-3-5-7-9-12-21;/h10,13-18,21,29H,1-9,11-12,19H2;1H/q+1;/p-1/t24-;/m1./s1
InChIKeyIIBOSUVSEDMLBA-GJFSDDNBSA-M
XLogP1.62
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-cyclododecyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of (2S)-1-cyclododecyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 56658111) is (2S)-1-cyclododecyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for (2S)-1-cyclododecyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for (2S)-1-cyclododecyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is O=[N+]([O-])c1ccc([C@]2(O)C[n+]3cccnc3N2C2CCCCCCCCCCC2)cc1.[Br-].
What is the InChIKey of (2S)-1-cyclododecyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is IIBOSUVSEDMLBA-GJFSDDNBSA-M. The full InChI is InChI=1S/C24H33N4O3.BrH/c29-24(20-13-15-22(16-14-20)28(30)31)19-26-18-10-17-25-23(26)27(24)21-11-8-6-4-2-1-3-5-7-9-12-21;/h10,13-18,21,29H,1-9,11-12,19H2;1H/q+1;/p-1/t24-;/m1./s1.
What are the key properties of (2S)-1-cyclododecyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
(2S)-1-cyclododecyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 505.46 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-cyclododecyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 56658111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).