3-[2,2-difluoro-4,12-dithiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]-N-[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]propanimidate

C42H52BF2N7O9S3 — CID 59523384

About 3-[2,2-difluoro-4,12-dithiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]-N-[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]propanimidate

3-[2,2-difluoro-4,12-dithiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]-N-[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]propanimidate (PubChem CID 59523384) has the molecular formula C42H52BF2N7O9S3 and a molecular weight of 943.93 g/mol. Its IUPAC name is 3-[2,2-difluoro-4,12-dithiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]-N-[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]propanimidate.

Molecular Properties

• Compound Name: 3-[2,2-difluoro-4,12-dithiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]-N-[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]propanimidate
• PubChem CID: 59523384
• Molecular Formula: C42H52BF2N7O9S3
• Molecular Weight: 943.93 g/mol
• Exact Mass: 943.30
• IUPAC Name: 3-[2,2-difluoro-4,12-dithiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]-N-[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]propanimidate
• SMILES: C[N+](C)(C)CCCc1cc(-c2cccs2)n2c1C=C1C(CC/C([O-])=N/C(CS(=O)(=O)O)C(=O)NCCCCC(=O)NCCOCCN3C(=O)C=CC3=O)=CC(c3cccs3)=[N+]1[B-]2(F)F
• InChI: InChI=1S/C42H52BF2N7O9S3/c1-52(2,3)20-6-9-29-25-34(36-10-7-23-62-36)50-32(29)27-33-30(26-35(37-11-8-24-63-37)51(33)43(50,44)45)13-14-39(54)48-31(28-64(58,59)60)42(57)47-17-5-4-12-38(53)46-18-21-61-22-19-49-40(55)15-16-41(49)56/h7-8,10-11,15-16,23-27,31H,4-6,9,12-14,17-22,28H2,1-3H3,(H3-,46,47,48,53,54,57,58,59,60)
• InChIKey: VFQADHPATZWZML-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 202.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.93
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoro-4,12-dithiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]-N-[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]propanimidate?

The IUPAC name of 3-[2,2-difluoro-4,12-dithiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]-N-[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]propanimidate (CID 59523384) is 3-[2,2-difluoro-4,12-dithiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]-N-[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]propanimidate.

What is the SMILES notation for 3-[2,2-difluoro-4,12-dithiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]-N-[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]propanimidate?

The canonical SMILES for 3-[2,2-difluoro-4,12-dithiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]-N-[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]propanimidate is C[N+](C)(C)CCCc1cc(-c2cccs2)n2c1C=C1C(CC/C([O-])=N/C(CS(=O)(=O)O)C(=O)NCCCCC(=O)NCCOCCN3C(=O)C=CC3=O)=CC(c3cccs3)=[N+]1[B-]2(F)F.

What is the InChIKey of 3-[2,2-difluoro-4,12-dithiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]-N-[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]propanimidate?

The InChIKey is VFQADHPATZWZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52BF2N7O9S3/c1-52(2,3)20-6-9-29-25-34(36-10-7-23-62-36)50-32(29)27-33-30(26-35(37-11-8-24-63-37)51(33)43(50,44)45)13-14-39(54)48-31(28-64(58,59)60)42(57)47-17-5-4-12-38(53)46-18-21-61-22-19-49-40(55)15-16-41(49)56/h7-8,10-11,15-16,23-27,31H,4-6,9,12-14,17-22,28H2,1-3H3,(H3-,46,47,48,53,54,57,58,59,60).

What are the key properties of 3-[2,2-difluoro-4,12-dithiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]-N-[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]propanimidate?

3-[2,2-difluoro-4,12-dithiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]-N-[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]propanimidate has a molecular weight of 943.93 g/mol, XLogP of 3.08, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,2-difluoro-4,12-dithiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]-N-[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]propanimidate is sourced from PubChem (CID 59523384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).