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

C24H36N3O+ — CID 56661626

IUPAC(2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESCCCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1
InChIInChI=1S/C24H36N3O/c1-2-3-4-5-6-7-8-9-10-14-20-27-23-25-18-15-19-26(23)21-24(27,28)22-16-12-11-13-17-22/h11-13,15-19,28H,2-10,14,20-21H2,1H3/q+1/t24-/m1/s1
InChIKeyHXJXHFLBQVOMDB-XMMPIXPASA-N
MW382.57 g/mol
LogP4.96
Rot. Bonds12

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

(2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (PubChem CID 56661626) has the molecular formula C24H36N3O+ and a molecular weight of 382.57 g/mol. Its IUPAC name is (2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.

Molecular Properties

Compound Name(2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
PubChem CID56661626
Molecular FormulaC24H36N3O+
Molecular Weight382.57 g/mol
Exact Mass382.29
IUPAC Name(2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESCCCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1
InChIInChI=1S/C24H36N3O/c1-2-3-4-5-6-7-8-9-10-14-20-27-23-25-18-15-19-26(23)21-24(27,28)22-16-12-11-13-17-22/h11-13,15-19,28H,2-10,14,20-21H2,1H3/q+1/t24-/m1/s1
InChIKeyHXJXHFLBQVOMDB-XMMPIXPASA-N
XLogP4.96
TPSA40.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.96
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)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The IUPAC name of (2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (CID 56661626) is (2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.
What is the SMILES notation for (2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The canonical SMILES for (2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is CCCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1.
What is the InChIKey of (2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The InChIKey is HXJXHFLBQVOMDB-XMMPIXPASA-N. The full InChI is InChI=1S/C24H36N3O/c1-2-3-4-5-6-7-8-9-10-14-20-27-23-25-18-15-19-26(23)21-24(27,28)22-16-12-11-13-17-22/h11-13,15-19,28H,2-10,14,20-21H2,1H3/q+1/t24-/m1/s1.
What are the key properties of (2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
(2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol has a molecular weight of 382.57 g/mol, XLogP of 4.96, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is sourced from PubChem (CID 56661626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).