9-[3-[7-[2-[[4-[4-(dimethylamino)butyl]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethylsulfamoyl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-N-[2-[[4-[4-(dimethylamino)butyl]-6-[4-(methylamino)butyl]-1,3,5-triazin-2-yl]amino]ethyl]spiro[3H-perimidine-2,9'-fluorene]-6-sulfonamide

C82H93N19O6S2 — CID 159920069

About 9-[3-[7-[2-[[4-[4-(dimethylamino)butyl]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethylsulfamoyl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-N-[2-[[4-[4-(dimethylamino)butyl]-6-[4-(methylamino)butyl]-1,3,5-triazin-2-yl]amino]ethyl]spiro[3H-perimidine-2,9'-fluorene]-6-sulfonamide

9-[3-[7-[2-[[4-[4-(dimethylamino)butyl]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethylsulfamoyl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-N-[2-[[4-[4-(dimethylamino)butyl]-6-[4-(methylamino)butyl]-1,3,5-triazin-2-yl]amino]ethyl]spiro[3H-perimidine-2,9'-fluorene]-6-sulfonamide (PubChem CID 159920069) has the molecular formula C82H93N19O6S2 and a molecular weight of 1504.91 g/mol. Its IUPAC name is 9-[3-[7-[2-[[4-[4-(dimethylamino)butyl]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethylsulfamoyl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-N-[2-[[4-[4-(dimethylamino)butyl]-6-[4-(methylamino)butyl]-1,3,5-triazin-2-yl]amino]ethyl]spiro[3H-perimidine-2,9'-fluorene]-6-sulfonamide.

Molecular Properties

• Compound Name: 9-[3-[7-[2-[[4-[4-(dimethylamino)butyl]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethylsulfamoyl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-N-[2-[[4-[4-(dimethylamino)butyl]-6-[4-(methylamino)butyl]-1,3,5-triazin-2-yl]amino]ethyl]spiro[3H-perimidine-2,9'-fluorene]-6-sulfonamide
• PubChem CID: 159920069
• Molecular Formula: C82H93N19O6S2
• Molecular Weight: 1504.91 g/mol
• Exact Mass: 1503.70
• IUPAC Name: 9-[3-[7-[2-[[4-[4-(dimethylamino)butyl]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethylsulfamoyl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-N-[2-[[4-[4-(dimethylamino)butyl]-6-[4-(methylamino)butyl]-1,3,5-triazin-2-yl]amino]ethyl]spiro[3H-perimidine-2,9'-fluorene]-6-sulfonamide
• SMILES: CNCCCCc1nc(CCCCN(C)C)nc(NCCNS(=O)(=O)c2ccc3c4c(c(=C5C(=O)C(c6ccc7c(S(=O)(=O)NCCNc8nc(CCCCN(C)C)nc(NCCCN(C)C)n8)ccc8c7c6NC6(N8)c7ccccc7-c7ccccc76)=C5O)ccc24)=NC2(N3)c3ccccc3-c3ccccc32)n1
• InChI: InChI=1S/C82H93N19O6S2/c1-83-42-19-16-31-67-89-68(32-17-20-48-99(2)3)91-78(90-67)85-44-46-87-108(104,105)65-40-38-63-70-55(65)34-36-57(74(70)97-81(95-63)59-27-12-8-23-51(59)52-24-9-13-28-60(52)81)72-76(102)73(77(72)103)58-37-35-56-66(41-39-64-71(56)75(58)98-82(96-64)61-29-14-10-25-53(61)54-26-11-15-30-62(54)82)109(106,107)88-47-45-86-80-93-69(33-18-21-49-100(4)5)92-79(94-80)84-43-22-50-101(6)7/h8-15,23-30,34-41,83,87-88,95-96,98,102H,16-22,31-33,42-50H2,1-7H3,(H,85,89,90,91)(H2,84,86,92,93,94)
• InChIKey: XOILEXVRHFUTEY-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 313.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1504.91
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3-[7-[2-[[4-[4-(dimethylamino)butyl]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethylsulfamoyl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-N-[2-[[4-[4-(dimethylamino)butyl]-6-[4-(methylamino)butyl]-1,3,5-triazin-2-yl]amino]ethyl]spiro[3H-perimidine-2,9'-fluorene]-6-sulfonamide?

The IUPAC name of 9-[3-[7-[2-[[4-[4-(dimethylamino)butyl]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethylsulfamoyl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-N-[2-[[4-[4-(dimethylamino)butyl]-6-[4-(methylamino)butyl]-1,3,5-triazin-2-yl]amino]ethyl]spiro[3H-perimidine-2,9'-fluorene]-6-sulfonamide (CID 159920069) is 9-[3-[7-[2-[[4-[4-(dimethylamino)butyl]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethylsulfamoyl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-N-[2-[[4-[4-(dimethylamino)butyl]-6-[4-(methylamino)butyl]-1,3,5-triazin-2-yl]amino]ethyl]spiro[3H-perimidine-2,9'-fluorene]-6-sulfonamide.

What is the SMILES notation for 9-[3-[7-[2-[[4-[4-(dimethylamino)butyl]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethylsulfamoyl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-N-[2-[[4-[4-(dimethylamino)butyl]-6-[4-(methylamino)butyl]-1,3,5-triazin-2-yl]amino]ethyl]spiro[3H-perimidine-2,9'-fluorene]-6-sulfonamide?

The canonical SMILES for 9-[3-[7-[2-[[4-[4-(dimethylamino)butyl]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethylsulfamoyl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-N-[2-[[4-[4-(dimethylamino)butyl]-6-[4-(methylamino)butyl]-1,3,5-triazin-2-yl]amino]ethyl]spiro[3H-perimidine-2,9'-fluorene]-6-sulfonamide is CNCCCCc1nc(CCCCN(C)C)nc(NCCNS(=O)(=O)c2ccc3c4c(c(=C5C(=O)C(c6ccc7c(S(=O)(=O)NCCNc8nc(CCCCN(C)C)nc(NCCCN(C)C)n8)ccc8c7c6NC6(N8)c7ccccc7-c7ccccc76)=C5O)ccc24)=NC2(N3)c3ccccc3-c3ccccc32)n1.

What is the InChIKey of 9-[3-[7-[2-[[4-[4-(dimethylamino)butyl]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethylsulfamoyl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-N-[2-[[4-[4-(dimethylamino)butyl]-6-[4-(methylamino)butyl]-1,3,5-triazin-2-yl]amino]ethyl]spiro[3H-perimidine-2,9'-fluorene]-6-sulfonamide?

The InChIKey is XOILEXVRHFUTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H93N19O6S2/c1-83-42-19-16-31-67-89-68(32-17-20-48-99(2)3)91-78(90-67)85-44-46-87-108(104,105)65-40-38-63-70-55(65)34-36-57(74(70)97-81(95-63)59-27-12-8-23-51(59)52-24-9-13-28-60(52)81)72-76(102)73(77(72)103)58-37-35-56-66(41-39-64-71(56)75(58)98-82(96-64)61-29-14-10-25-53(61)54-26-11-15-30-62(54)82)109(106,107)88-47-45-86-80-93-69(33-18-21-49-100(4)5)92-79(94-80)84-43-22-50-101(6)7/h8-15,23-30,34-41,83,87-88,95-96,98,102H,16-22,31-33,42-50H2,1-7H3,(H,85,89,90,91)(H2,84,86,92,93,94).

What are the key properties of 9-[3-[7-[2-[[4-[4-(dimethylamino)butyl]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethylsulfamoyl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-N-[2-[[4-[4-(dimethylamino)butyl]-6-[4-(methylamino)butyl]-1,3,5-triazin-2-yl]amino]ethyl]spiro[3H-perimidine-2,9'-fluorene]-6-sulfonamide?

9-[3-[7-[2-[[4-[4-(dimethylamino)butyl]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethylsulfamoyl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-N-[2-[[4-[4-(dimethylamino)butyl]-6-[4-(methylamino)butyl]-1,3,5-triazin-2-yl]amino]ethyl]spiro[3H-perimidine-2,9'-fluorene]-6-sulfonamide has a molecular weight of 1504.91 g/mol, XLogP of 9.17, 33 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[7-[2-[[4-[4-(dimethylamino)butyl]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethylsulfamoyl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-N-[2-[[4-[4-(dimethylamino)butyl]-6-[4-(methylamino)butyl]-1,3,5-triazin-2-yl]amino]ethyl]spiro[3H-perimidine-2,9'-fluorene]-6-sulfonamide is sourced from PubChem (CID 159920069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).