8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

C30H24N3O2+ — CID 136611625

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
• PubChem CID: 136611625
• Molecular Formula: C30H24N3O2+
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.19
• IUPAC Name: 8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
• SMILES: O=C1C(Cc2ccc3ccccc3c2)Nc2c(Cc3ccccc3)nc(-c3ccc(O)cc3)c[n+]21
• 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
• InChIKey: UJRAMMDUKPTSDV-UHFFFAOYSA-O
• XLogP: 5.16
• TPSA: 66.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).