3-[12-[3-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium

C32H46BF2N6O9S+ — CID 59523390

About 3-[12-[3-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium

3-[12-[3-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium (PubChem CID 59523390) has the molecular formula C32H46BF2N6O9S+ and a molecular weight of 739.63 g/mol. Its IUPAC name is 3-[12-[3-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[12-[3-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium
• PubChem CID: 59523390
• Molecular Formula: C32H46BF2N6O9S+
• Molecular Weight: 739.63 g/mol
• Exact Mass: 739.31
• IUPAC Name: 3-[12-[3-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium
• SMILES: CC1=CC(CCC(=O)NC(CS(=O)(=O)O)C(=O)NCCCCC(=O)ON2C(=O)CCC2=O)=[N+]2C1=Cc1c(CCC[N+](C)(C)C)cc(C)n1[B-]2(F)F
• InChI: InChI=1S/C32H45BF2N6O9S/c1-21-17-24(39-26(21)19-27-23(9-8-16-41(3,4)5)18-22(2)38(27)33(39,34)35)11-12-28(42)37-25(20-51(47,48)49)32(46)36-15-7-6-10-31(45)50-40-29(43)13-14-30(40)44/h17-19,25H,6-16,20H2,1-5H3,(H2-,36,37,42,46,47,48,49)/p+1
• InChIKey: AYTAMMXONZHHAQ-UHFFFAOYSA-O
• XLogP: 1.47
• TPSA: 184.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.63
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[12-[3-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium?

The IUPAC name of 3-[12-[3-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium (CID 59523390) is 3-[12-[3-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[12-[3-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[12-[3-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium is CC1=CC(CCC(=O)NC(CS(=O)(=O)O)C(=O)NCCCCC(=O)ON2C(=O)CCC2=O)=[N+]2C1=Cc1c(CCC[N+](C)(C)C)cc(C)n1[B-]2(F)F.

What is the InChIKey of 3-[12-[3-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium?

The InChIKey is AYTAMMXONZHHAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H45BF2N6O9S/c1-21-17-24(39-26(21)19-27-23(9-8-16-41(3,4)5)18-22(2)38(27)33(39,34)35)11-12-28(42)37-25(20-51(47,48)49)32(46)36-15-7-6-10-31(45)50-40-29(43)13-14-30(40)44/h17-19,25H,6-16,20H2,1-5H3,(H2-,36,37,42,46,47,48,49)/p+1.

What are the key properties of 3-[12-[3-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium?

3-[12-[3-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium has a molecular weight of 739.63 g/mol, XLogP of 1.47, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[12-[3-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium is sourced from PubChem (CID 59523390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).