5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentyl 2-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoylamino]acetate

C36H47N5O8S — CID 86297835

About 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentyl 2-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoylamino]acetate

5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentyl 2-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoylamino]acetate (PubChem CID 86297835) has the molecular formula C36H47N5O8S and a molecular weight of 709.87 g/mol. Its IUPAC name is 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentyl 2-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoylamino]acetate.

Molecular Properties

• Compound Name: 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentyl 2-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoylamino]acetate
• PubChem CID: 86297835
• Molecular Formula: C36H47N5O8S
• Molecular Weight: 709.87 g/mol
• Exact Mass: 709.31
• IUPAC Name: 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentyl 2-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoylamino]acetate
• SMILES: O=C(CCCC1C2CCCN3CCCC(CN1c1ccccc1)C23)NCC(=O)OCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C36H47N5O8S/c42-32(20-10-19-31-30-18-12-22-39-21-11-13-27(34(30)39)26-40(31)28-14-4-1-5-15-28)37-25-33(43)47-23-8-3-9-24-48-35-36(41(44)49-38-35)50(45,46)29-16-6-2-7-17-29/h1-2,4-7,14-17,27,30-31,34H,3,8-13,18-26H2,(H,37,42)
• InChIKey: UQHYDFDYAAXZFM-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 158.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.87
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentyl 2-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoylamino]acetate?

The IUPAC name of 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentyl 2-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoylamino]acetate (CID 86297835) is 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentyl 2-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoylamino]acetate.

What is the SMILES notation for 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentyl 2-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoylamino]acetate?

The canonical SMILES for 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentyl 2-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoylamino]acetate is O=C(CCCC1C2CCCN3CCCC(CN1c1ccccc1)C23)NCC(=O)OCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.

What is the InChIKey of 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentyl 2-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoylamino]acetate?

The InChIKey is UQHYDFDYAAXZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O8S/c42-32(20-10-19-31-30-18-12-22-39-21-11-13-27(34(30)39)26-40(31)28-14-4-1-5-15-28)37-25-33(43)47-23-8-3-9-24-48-35-36(41(44)49-38-35)50(45,46)29-16-6-2-7-17-29/h1-2,4-7,14-17,27,30-31,34H,3,8-13,18-26H2,(H,37,42).

What are the key properties of 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentyl 2-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoylamino]acetate?

5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentyl 2-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoylamino]acetate has a molecular weight of 709.87 g/mol, XLogP of 3.90, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentyl 2-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoylamino]acetate is sourced from PubChem (CID 86297835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).