About 8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 136611625) has the molecular formula C30H24N3O2+
and a molecular weight of 458.54 g/mol. Its IUPAC name is 8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.
Molecular Properties
| Compound Name | 8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one |
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| PubChem CID | 136611625 |
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| Molecular Formula | C30H24N3O2+ |
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| Molecular Weight | 458.54 g/mol |
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| Exact Mass | 458.19 |
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| IUPAC Name | 8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one |
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| SMILES | O=C1C(Cc2ccc3ccccc3c2)Nc2c(Cc3ccccc3)nc(-c3ccc(O)cc3)c[n+]21 |
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| InChI | InChI=1S/C30H23N3O2/c34-25-14-12-23(13-15-25)28-19-33-29(26(31-28)17-20-6-2-1-3-7-20)32-27(30(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,19,27,34H,17-18H2/p+1 |
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| InChIKey | UJRAMMDUKPTSDV-UHFFFAOYSA-O |
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| XLogP | 5.16 |
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| TPSA | 66.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 458.54 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The IUPAC name of 8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 136611625) is 8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.
What is the SMILES notation for 8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The canonical SMILES for 8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is O=C1C(Cc2ccc3ccccc3c2)Nc2c(Cc3ccccc3)nc(-c3ccc(O)cc3)c[n+]21.
What is the InChIKey of 8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The InChIKey is UJRAMMDUKPTSDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H23N3O2/c34-25-14-12-23(13-15-25)28-19-33-29(26(31-28)17-20-6-2-1-3-7-20)32-27(30(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,19,27,34H,17-18H2/p+1.
What are the key properties of 8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 458.54 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 136611625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).