2-[2-[3-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one

C59H66N6O4S2 — CID 102219392

About 2-[2-[3-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one

2-[2-[3-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 102219392) has the molecular formula C59H66N6O4S2 and a molecular weight of 987.35 g/mol. Its IUPAC name is 2-[2-[3-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
• PubChem CID: 102219392
• Molecular Formula: C59H66N6O4S2
• Molecular Weight: 987.35 g/mol
• Exact Mass: 986.46
• IUPAC Name: 2-[2-[3-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
• SMILES: CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCSCCCSCCN1C(=O)c2ccccc2C12c1cc(C)c(NCC)cc1Oc1cc(NCC)c(C)cc12
• InChI: InChI=1S/C59H66N6O4S2/c1-9-60-48-32-52-44(28-36(48)5)58(45-29-37(6)49(61-10-2)33-53(45)68-52)42-20-15-13-18-40(42)56(66)64(58)22-26-70-24-17-25-71-27-23-65-57(67)41-19-14-16-21-43(41)59(65)46-30-38(7)50(62-11-3)34-54(46)69-55-35-51(63-12-4)39(8)31-47(55)59/h13-16,18-21,28-35,60-63H,9-12,17,22-27H2,1-8H3
• InChIKey: DEJQMLATIHQRLC-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 107.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.35
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[3-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one (CID 102219392) is 2-[2-[3-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one.

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

The canonical SMILES for 2-[2-[3-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one is CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCSCCCSCCN1C(=O)c2ccccc2C12c1cc(C)c(NCC)cc1Oc1cc(NCC)c(C)cc12.

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

The InChIKey is DEJQMLATIHQRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66N6O4S2/c1-9-60-48-32-52-44(28-36(48)5)58(45-29-37(6)49(61-10-2)33-53(45)68-52)42-20-15-13-18-40(42)56(66)64(58)22-26-70-24-17-25-71-27-23-65-57(67)41-19-14-16-21-43(41)59(65)46-30-38(7)50(62-11-3)34-54(46)69-55-35-51(63-12-4)39(8)31-47(55)59/h13-16,18-21,28-35,60-63H,9-12,17,22-27H2,1-8H3.

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

2-[2-[3-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 987.35 g/mol, XLogP of 12.91, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 102219392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).