2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate

C39H49N3O9S2 — CID 46845839

About 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate

2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate (PubChem CID 46845839) has the molecular formula C39H49N3O9S2 and a molecular weight of 767.97 g/mol. Its IUPAC name is 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate
• PubChem CID: 46845839
• Molecular Formula: C39H49N3O9S2
• Molecular Weight: 767.97 g/mol
• Exact Mass: 767.29
• IUPAC Name: 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)N1CCC[C@H]1C(=O)OCCOCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C39H49N3O9S2/c1-29(2)13-10-14-30(3)15-11-16-31(4)22-28-52-35-21-9-8-19-33(35)37(43)41-23-12-20-34(41)39(44)50-27-25-48-24-26-49-36-38(42(45)51-40-36)53(46,47)32-17-6-5-7-18-32/h5-9,13,15,17-19,21-22,34H,10-12,14,16,20,23-28H2,1-4H3/b30-15+,31-22+/t34-/m0/s1
• InChIKey: WBEBANORPCGJMO-YXAZKUIBSA-N
• XLogP: 6.90
• TPSA: 152.18 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.97
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate?

The IUPAC name of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate (CID 46845839) is 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)N1CCC[C@H]1C(=O)OCCOCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate?

The InChIKey is WBEBANORPCGJMO-YXAZKUIBSA-N. The full InChI is InChI=1S/C39H49N3O9S2/c1-29(2)13-10-14-30(3)15-11-16-31(4)22-28-52-35-21-9-8-19-33(35)37(43)41-23-12-20-34(41)39(44)50-27-25-48-24-26-49-36-38(42(45)51-40-36)53(46,47)32-17-6-5-7-18-32/h5-9,13,15,17-19,21-22,34H,10-12,14,16,20,23-28H2,1-4H3/b30-15+,31-22+/t34-/m0/s1.

What are the key properties of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate?

2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate has a molecular weight of 767.97 g/mol, XLogP of 6.90, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 46845839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).