2-[[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methyl]isoindole-1,3-dione

C32H24N5O3+ — CID 87391416

About 2-[[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methyl]isoindole-1,3-dione

2-[[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 87391416) has the molecular formula C32H24N5O3+ and a molecular weight of 526.58 g/mol. Its IUPAC name is 2-[[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 87391416
• Molecular Formula: C32H24N5O3+
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.19
• IUPAC Name: 2-[[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methyl]isoindole-1,3-dione
• SMILES: N[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2cccc(CN3C(=O)c4ccccc4C3=O)c2)c1
• InChI: InChI=1S/C32H24N5O3/c33-37-15-14-34-18-28(37)29(23-8-4-9-23)35-30(37)24-10-5-11-25(17-24)40-20-22-7-3-6-21(16-22)19-36-31(38)26-12-1-2-13-27(26)32(36)39/h1-18H,19-20,33H2/q+1
• InChIKey: JNMLTDRLCCWYRX-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methyl]isoindole-1,3-dione (CID 87391416) is 2-[[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methyl]isoindole-1,3-dione is N[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2cccc(CN3C(=O)c4ccccc4C3=O)c2)c1.

What is the InChIKey of 2-[[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methyl]isoindole-1,3-dione?

The InChIKey is JNMLTDRLCCWYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N5O3/c33-37-15-14-34-18-28(37)29(23-8-4-9-23)35-30(37)24-10-5-11-25(17-24)40-20-22-7-3-6-21(16-22)19-36-31(38)26-12-1-2-13-27(26)32(36)39/h1-18H,19-20,33H2/q+1.

What are the key properties of 2-[[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methyl]isoindole-1,3-dione?

2-[[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 526.58 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 87391416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).