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

C32H40N4O2S2 — CID 147723557

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

2-[2-(2-aminoethyldisulfanyl)ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 147723557) has the molecular formula C32H40N4O2S2 and a molecular weight of 576.83 g/mol. Its IUPAC name is 2-[2-(2-aminoethyldisulfanyl)ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 2-[2-(2-aminoethyldisulfanyl)ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
• PubChem CID: 147723557
• Molecular Formula: C32H40N4O2S2
• Molecular Weight: 576.83 g/mol
• Exact Mass: 576.26
• IUPAC Name: 2-[2-(2-aminoethyldisulfanyl)ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
• SMILES: CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCSSCCN
• InChI: InChI=1S/C32H40N4O2S2/c1-5-34(6-2)23-13-15-27-29(21-23)38-30-22-24(35(7-3)8-4)14-16-28(30)32(27)26-12-10-9-11-25(26)31(37)36(32)18-20-40-39-19-17-33/h9-16,21-22H,5-8,17-20,33H2,1-4H3
• InChIKey: GXARZKYVBDODEW-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 62.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.83
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-(2-aminoethyldisulfanyl)ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (CID 147723557) is 2-[2-(2-aminoethyldisulfanyl)ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.

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

The canonical SMILES for 2-[2-(2-aminoethyldisulfanyl)ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCSSCCN.

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

The InChIKey is GXARZKYVBDODEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O2S2/c1-5-34(6-2)23-13-15-27-29(21-23)38-30-22-24(35(7-3)8-4)14-16-28(30)32(27)26-12-10-9-11-25(26)31(37)36(32)18-20-40-39-19-17-33/h9-16,21-22H,5-8,17-20,33H2,1-4H3.

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

2-[2-(2-aminoethyldisulfanyl)ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 576.83 g/mol, XLogP of 6.57, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-aminoethyldisulfanyl)ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 147723557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).