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

C37H48N4O9S — CID 86297226

IUPAC4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] 1-O-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butyl] butanedioate
SMILESCC(CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)OC(=O)CCC(=O)OCCCCC1C2CCCN3CCCC(CN1c1ccccc1)C23
InChIInChI=1S/C37H48N4O9S/c1-27(21-25-48-36-37(41(44)50-38-36)51(45,46)30-15-6-3-7-16-30)49-34(43)20-19-33(42)47-24-9-8-18-32-31-17-11-23-39-22-10-12-28(35(31)39)26-40(32)29-13-4-2-5-14-29/h2-7,13-16,27-28,31-32,35H,8-12,17-26H2,1H3
InChIKeyYVQRINHZBLMLNQ-UHFFFAOYSA-N
MW724.88 g/mol
LogP4.71
Rot. Bonds16

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

4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] 1-O-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butyl] butanedioate (PubChem CID 86297226) has the molecular formula C37H48N4O9S and a molecular weight of 724.88 g/mol. Its IUPAC name is 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] 1-O-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butyl] butanedioate.

Molecular Properties

Compound Name4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] 1-O-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butyl] butanedioate
PubChem CID86297226
Molecular FormulaC37H48N4O9S
Molecular Weight724.88 g/mol
Exact Mass724.31
IUPAC Name4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] 1-O-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butyl] butanedioate
SMILESCC(CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)OC(=O)CCC(=O)OCCCCC1C2CCCN3CCCC(CN1c1ccccc1)C23
InChIInChI=1S/C37H48N4O9S/c1-27(21-25-48-36-37(41(44)50-38-36)51(45,46)30-15-6-3-7-16-30)49-34(43)20-19-33(42)47-24-9-8-18-32-31-17-11-23-39-22-10-12-28(35(31)39)26-40(32)29-13-4-2-5-14-29/h2-7,13-16,27-28,31-32,35H,8-12,17-26H2,1H3
InChIKeyYVQRINHZBLMLNQ-UHFFFAOYSA-N
XLogP4.71
TPSA155.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.88
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] 1-O-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butyl] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] 1-O-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butyl] butanedioate?
The IUPAC name of 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] 1-O-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butyl] butanedioate (CID 86297226) is 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] 1-O-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butyl] butanedioate.
What is the SMILES notation for 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] 1-O-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butyl] butanedioate?
The canonical SMILES for 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] 1-O-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butyl] butanedioate is CC(CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)OC(=O)CCC(=O)OCCCCC1C2CCCN3CCCC(CN1c1ccccc1)C23.
What is the InChIKey of 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] 1-O-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butyl] butanedioate?
The InChIKey is YVQRINHZBLMLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O9S/c1-27(21-25-48-36-37(41(44)50-38-36)51(45,46)30-15-6-3-7-16-30)49-34(43)20-19-33(42)47-24-9-8-18-32-31-17-11-23-39-22-10-12-28(35(31)39)26-40(32)29-13-4-2-5-14-29/h2-7,13-16,27-28,31-32,35H,8-12,17-26H2,1H3.
What are the key properties of 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] 1-O-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butyl] butanedioate?
4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] 1-O-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butyl] butanedioate has a molecular weight of 724.88 g/mol, XLogP of 4.71, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] 1-O-[4-(7-phenyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butyl] butanedioate is sourced from PubChem (CID 86297226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).