3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl 4-(7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoate

C30H44N4O7S — CID 86296454

About 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl 4-(7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoate

3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl 4-(7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoate (PubChem CID 86296454) has the molecular formula C30H44N4O7S and a molecular weight of 604.77 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl 4-(7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoate.

Molecular Properties

• Compound Name: 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl 4-(7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoate
• PubChem CID: 86296454
• Molecular Formula: C30H44N4O7S
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.29
• IUPAC Name: 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl 4-(7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoate
• SMILES: CCCCN1CC2CCCN3CCCC(C1CCCC(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)C23
• InChI: InChI=1S/C30H44N4O7S/c1-2-3-17-33-22-23-11-8-18-32-19-9-14-25(28(23)32)26(33)15-7-16-27(35)39-20-10-21-40-29-30(34(36)41-31-29)42(37,38)24-12-5-4-6-13-24/h4-6,12-13,23,25-26,28H,2-3,7-11,14-22H2,1H3
• InChIKey: YITIZNCXLOFYAK-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 129.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl 4-(7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoate?

The IUPAC name of 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl 4-(7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoate (CID 86296454) is 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl 4-(7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoate.

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

The canonical SMILES for 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl 4-(7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoate is CCCCN1CC2CCCN3CCCC(C1CCCC(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)C23.

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

The InChIKey is YITIZNCXLOFYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O7S/c1-2-3-17-33-22-23-11-8-18-32-19-9-14-25(28(23)32)26(33)15-7-16-27(35)39-20-10-21-40-29-30(34(36)41-31-29)42(37,38)24-12-5-4-6-13-24/h4-6,12-13,23,25-26,28H,2-3,7-11,14-22H2,1H3.

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

3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl 4-(7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoate has a molecular weight of 604.77 g/mol, XLogP of 3.60, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl 4-(7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoate is sourced from PubChem (CID 86296454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).