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

C36H45N3O9S2 — CID 46888517

IUPAC2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)NCC(=O)OCCOCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H45N3O9S2/c1-27(2)12-10-13-28(3)14-11-15-29(4)20-25-49-32-19-9-8-18-31(32)34(41)37-26-33(40)46-23-21-45-22-24-47-35-36(39(42)48-38-35)50(43,44)30-16-6-5-7-17-30/h5-9,12,14,16-20H,10-11,13,15,21-26H2,1-4H3,(H,37,41)/b28-14+,29-20+
InChIKeyRLWAAPCVGFLZKM-ZIDCOHPLSA-N
MW727.90 g/mol
LogP6.02
Rot. Bonds21

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

2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate (PubChem CID 46888517) has the molecular formula C36H45N3O9S2 and a molecular weight of 727.90 g/mol. Its IUPAC name is 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate.

Molecular Properties

Compound Name2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate
PubChem CID46888517
Molecular FormulaC36H45N3O9S2
Molecular Weight727.90 g/mol
Exact Mass727.26
IUPAC Name2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)NCC(=O)OCCOCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H45N3O9S2/c1-27(2)12-10-13-28(3)14-11-15-29(4)20-25-49-32-19-9-8-18-31(32)34(41)37-26-33(40)46-23-21-45-22-24-47-35-36(39(42)48-38-35)50(43,44)30-16-6-5-7-17-30/h5-9,12,14,16-20H,10-11,13,15,21-26H2,1-4H3,(H,37,41)/b28-14+,29-20+
InChIKeyRLWAAPCVGFLZKM-ZIDCOHPLSA-N
XLogP6.02
TPSA160.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.90
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

Analyze 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate with MolForge

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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 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate?
The IUPAC name of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate (CID 46888517) is 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate.
What is the SMILES notation for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate?
The canonical SMILES for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)NCC(=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 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate?
The InChIKey is RLWAAPCVGFLZKM-ZIDCOHPLSA-N. The full InChI is InChI=1S/C36H45N3O9S2/c1-27(2)12-10-13-28(3)14-11-15-29(4)20-25-49-32-19-9-8-18-31(32)34(41)37-26-33(40)46-23-21-45-22-24-47-35-36(39(42)48-38-35)50(43,44)30-16-6-5-7-17-30/h5-9,12,14,16-20H,10-11,13,15,21-26H2,1-4H3,(H,37,41)/b28-14+,29-20+.
What are the key properties of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate?
2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate has a molecular weight of 727.90 g/mol, XLogP of 6.02, 21 rotatable bonds, 1 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 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate is sourced from PubChem (CID 46888517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).