3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one

C30H34IN3O2 — CID 42612740

About 3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one

3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 42612740) has the molecular formula C30H34IN3O2 and a molecular weight of 595.53 g/mol. Its IUPAC name is 3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one
• PubChem CID: 42612740
• Molecular Formula: C30H34IN3O2
• Molecular Weight: 595.53 g/mol
• Exact Mass: 595.17
• IUPAC Name: 3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one
• SMILES: CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCI
• InChI: InChI=1S/C30H34IN3O2/c1-5-32(6-2)21-13-15-25-27(19-21)36-28-20-22(33(7-3)8-4)14-16-26(28)30(25)24-12-10-9-11-23(24)29(35)34(30)18-17-31/h9-16,19-20H,5-8,17-18H2,1-4H3
• InChIKey: KQXBNGLOOCXCHW-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.53
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one?

The IUPAC name of 3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one (CID 42612740) is 3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one.

What is the SMILES notation for 3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one?

The canonical SMILES for 3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCI.

What is the InChIKey of 3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one?

The InChIKey is KQXBNGLOOCXCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34IN3O2/c1-5-32(6-2)21-13-15-25-27(19-21)36-28-20-22(33(7-3)8-4)14-16-26(28)30(25)24-12-10-9-11-23(24)29(35)34(30)18-17-31/h9-16,19-20H,5-8,17-18H2,1-4H3.

What are the key properties of 3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one?

3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 595.53 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 42612740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).