[2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate

C36H40N2O22 — CID 58083681

About [2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate

[2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate (PubChem CID 58083681) has the molecular formula C36H40N2O22 and a molecular weight of 852.71 g/mol. Its IUPAC name is [2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate.

Molecular Properties

• Compound Name: [2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate
• PubChem CID: 58083681
• Molecular Formula: C36H40N2O22
• Molecular Weight: 852.71 g/mol
• Exact Mass: 852.21
• IUPAC Name: [2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate
• SMILES: O=C(COC(=O)COC(=O)c1ccccc1OC(=O)CCCCCO[N+](=O)[O-])OCCOC(=O)COC(=O)COC(=O)c1ccccc1OC(=O)CCCCCO[N+](=O)[O-]
• InChI: InChI=1S/C36H40N2O22/c39-29(15-3-1-9-17-57-37(47)48)59-27-13-7-5-11-25(27)35(45)55-23-33(43)53-21-31(41)51-19-20-52-32(42)22-54-34(44)24-56-36(46)26-12-6-8-14-28(26)60-30(40)16-4-2-10-18-58-38(49)50/h5-8,11-14H,1-4,9-10,15-24H2
• InChIKey: PLGJBTJLJOULKN-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 315.14 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.71
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate?

The IUPAC name of [2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate (CID 58083681) is [2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate.

What is the SMILES notation for [2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate?

The canonical SMILES for [2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate is O=C(COC(=O)COC(=O)c1ccccc1OC(=O)CCCCCO[N+](=O)[O-])OCCOC(=O)COC(=O)COC(=O)c1ccccc1OC(=O)CCCCCO[N+](=O)[O-].

What is the InChIKey of [2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate?

The InChIKey is PLGJBTJLJOULKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O22/c39-29(15-3-1-9-17-57-37(47)48)59-27-13-7-5-11-25(27)35(45)55-23-33(43)53-21-31(41)51-19-20-52-32(42)22-54-34(44)24-56-36(46)26-12-6-8-14-28(26)60-30(40)16-4-2-10-18-58-38(49)50/h5-8,11-14H,1-4,9-10,15-24H2.

What are the key properties of [2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate?

[2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate has a molecular weight of 852.71 g/mol, XLogP of 2.22, 29 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate is sourced from PubChem (CID 58083681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).