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

C23H34BrN3O — CID 56678726

IUPAC(2S)-2-phenyl-1-undecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1.[Br-]
InChIInChI=1S/C23H34N3O.BrH/c1-2-3-4-5-6-7-8-9-13-19-26-22-24-17-14-18-25(22)20-23(26,27)21-15-11-10-12-16-21;/h10-12,14-18,27H,2-9,13,19-20H2,1H3;1H/q+1;/p-1/t23-;/m1./s1
InChIKeyIMDKSTXHZFHIEB-GNAFDRTKSA-M
MW448.45 g/mol
LogP1.57
Rot. Bonds11

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

(2S)-2-phenyl-1-undecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 56678726) has the molecular formula C23H34BrN3O and a molecular weight of 448.45 g/mol. Its IUPAC name is (2S)-2-phenyl-1-undecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name(2S)-2-phenyl-1-undecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID56678726
Molecular FormulaC23H34BrN3O
Molecular Weight448.45 g/mol
Exact Mass447.19
IUPAC Name(2S)-2-phenyl-1-undecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1.[Br-]
InChIInChI=1S/C23H34N3O.BrH/c1-2-3-4-5-6-7-8-9-13-19-26-22-24-17-14-18-25(22)20-23(26,27)21-15-11-10-12-16-21;/h10-12,14-18,27H,2-9,13,19-20H2,1H3;1H/q+1;/p-1/t23-;/m1./s1
InChIKeyIMDKSTXHZFHIEB-GNAFDRTKSA-M
XLogP1.57
TPSA40.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 51.57
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)-2-phenyl-1-undecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of (2S)-2-phenyl-1-undecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 56678726) is (2S)-2-phenyl-1-undecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for (2S)-2-phenyl-1-undecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for (2S)-2-phenyl-1-undecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is CCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1.[Br-].
What is the InChIKey of (2S)-2-phenyl-1-undecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is IMDKSTXHZFHIEB-GNAFDRTKSA-M. The full InChI is InChI=1S/C23H34N3O.BrH/c1-2-3-4-5-6-7-8-9-13-19-26-22-24-17-14-18-25(22)20-23(26,27)21-15-11-10-12-16-21;/h10-12,14-18,27H,2-9,13,19-20H2,1H3;1H/q+1;/p-1/t23-;/m1./s1.
What are the key properties of (2S)-2-phenyl-1-undecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
(2S)-2-phenyl-1-undecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 448.45 g/mol, XLogP of 1.57, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-1-undecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 56678726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).