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

C36H40N4O2 — CID 102193560

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

2-[2-[bis(prop-2-ynyl)amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 102193560) has the molecular formula C36H40N4O2 and a molecular weight of 560.74 g/mol. Its IUPAC name is 2-[2-[bis(prop-2-ynyl)amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 2-[2-[bis(prop-2-ynyl)amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
• PubChem CID: 102193560
• Molecular Formula: C36H40N4O2
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.32
• IUPAC Name: 2-[2-[bis(prop-2-ynyl)amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
• SMILES: C#CCN(CC#C)CCN1C(=O)c2ccccc2C12c1ccc(N(CC)CC)cc1Oc1cc(N(CC)CC)ccc12
• InChI: InChI=1S/C36H40N4O2/c1-7-21-37(22-8-2)23-24-40-35(41)29-15-13-14-16-30(29)36(40)31-19-17-27(38(9-3)10-4)25-33(31)42-34-26-28(18-20-32(34)36)39(11-5)12-6/h1-2,13-20,25-26H,9-12,21-24H2,3-6H3
• InChIKey: PCIHQWADEJRFPP-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 39.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[bis(prop-2-ynyl)amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (CID 102193560) is 2-[2-[bis(prop-2-ynyl)amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.

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

The canonical SMILES for 2-[2-[bis(prop-2-ynyl)amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is C#CCN(CC#C)CCN1C(=O)c2ccccc2C12c1ccc(N(CC)CC)cc1Oc1cc(N(CC)CC)ccc12.

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

The InChIKey is PCIHQWADEJRFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O2/c1-7-21-37(22-8-2)23-24-40-35(41)29-15-13-14-16-30(29)36(40)31-19-17-27(38(9-3)10-4)25-33(31)42-34-26-28(18-20-32(34)36)39(11-5)12-6/h1-2,13-20,25-26H,9-12,21-24H2,3-6H3.

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

2-[2-[bis(prop-2-ynyl)amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 560.74 g/mol, XLogP of 5.80, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(prop-2-ynyl)amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 102193560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).