1-O-[6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexyl] 4-O-[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] butanedioate

C36H49N3O11S — CID 46940102

About 1-O-[6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexyl] 4-O-[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] butanedioate

1-O-[6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexyl] 4-O-[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] butanedioate (PubChem CID 46940102) has the molecular formula C36H49N3O11S and a molecular weight of 731.87 g/mol. Its IUPAC name is 1-O-[6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexyl] 4-O-[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexyl] 4-O-[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] butanedioate
• PubChem CID: 46940102
• Molecular Formula: C36H49N3O11S
• Molecular Weight: 731.87 g/mol
• Exact Mass: 731.31
• IUPAC Name: 1-O-[6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexyl] 4-O-[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] butanedioate
• SMILES: COc1cc(CNC(=O)CCCCCCC(C)C)ccc1OC(=O)CCC(=O)OCCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C36H49N3O11S/c1-27(2)15-9-4-5-12-18-32(40)37-26-28-19-20-30(31(25-28)46-3)49-34(42)22-21-33(41)47-23-13-6-7-14-24-48-35-36(39(43)50-38-35)51(44,45)29-16-10-8-11-17-29/h8,10-11,16-17,19-20,25,27H,4-7,9,12-15,18,21-24,26H2,1-3H3,(H,37,40)
• InChIKey: DVAYNRGWLHCAFU-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 187.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.87
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexyl] 4-O-[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] butanedioate?

The IUPAC name of 1-O-[6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexyl] 4-O-[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] butanedioate (CID 46940102) is 1-O-[6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexyl] 4-O-[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] butanedioate.

What is the SMILES notation for 1-O-[6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexyl] 4-O-[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] butanedioate?

The canonical SMILES for 1-O-[6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexyl] 4-O-[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] butanedioate is COc1cc(CNC(=O)CCCCCCC(C)C)ccc1OC(=O)CCC(=O)OCCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.

What is the InChIKey of 1-O-[6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexyl] 4-O-[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] butanedioate?

The InChIKey is DVAYNRGWLHCAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O11S/c1-27(2)15-9-4-5-12-18-32(40)37-26-28-19-20-30(31(25-28)46-3)49-34(42)22-21-33(41)47-23-13-6-7-14-24-48-35-36(39(43)50-38-35)51(44,45)29-16-10-8-11-17-29/h8,10-11,16-17,19-20,25,27H,4-7,9,12-15,18,21-24,26H2,1-3H3,(H,37,40).

What are the key properties of 1-O-[6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexyl] 4-O-[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] butanedioate?

1-O-[6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexyl] 4-O-[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] butanedioate has a molecular weight of 731.87 g/mol, XLogP of 5.63, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexyl] 4-O-[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] butanedioate is sourced from PubChem (CID 46940102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).