2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde

C28H28N4O3 — CID 90717763

About 2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde

2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde (PubChem CID 90717763) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde.

Molecular Properties

• Compound Name: 2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde
• PubChem CID: 90717763
• Molecular Formula: C28H28N4O3
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.22
• IUPAC Name: 2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde
• SMILES: CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1N=CC=O
• InChI: InChI=1S/C28H28N4O3/c1-5-29-23-15-25-21(13-17(23)3)28(22-14-18(4)24(30-6-2)16-26(22)35-25)20-10-8-7-9-19(20)27(34)32(28)31-11-12-33/h7-16,29-30H,5-6H2,1-4H3
• InChIKey: VKPYCVQNEDFLEV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde?

The IUPAC name of 2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde (CID 90717763) is 2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde.

What is the SMILES notation for 2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde?

The canonical SMILES for 2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde is CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1N=CC=O.

What is the InChIKey of 2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde?

The InChIKey is VKPYCVQNEDFLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-5-29-23-15-25-21(13-17(23)3)28(22-14-18(4)24(30-6-2)16-26(22)35-25)20-10-8-7-9-19(20)27(34)32(28)31-11-12-33/h7-16,29-30H,5-6H2,1-4H3.

What are the key properties of 2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde?

2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde has a molecular weight of 468.56 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminoacetaldehyde is sourced from PubChem (CID 90717763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).