[(2R)-2-hydroperoxy-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C26H44N5O11P — CID 118390104

About [(2R)-2-hydroperoxy-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-hydroperoxy-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 118390104) has the molecular formula C26H44N5O11P and a molecular weight of 633.64 g/mol. Its IUPAC name is [(2R)-2-hydroperoxy-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-hydroperoxy-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 118390104
• Molecular Formula: C26H44N5O11P
• Molecular Weight: 633.64 g/mol
• Exact Mass: 633.28
• IUPAC Name: [(2R)-2-hydroperoxy-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)OO
• InChI: InChI=1S/C26H44N5O11P/c1-31(2,3)17-18-39-43(36,37)40-20-21(41-35)19-38-24(32)13-11-9-7-5-4-6-8-10-12-16-27-22-14-15-23(30(33)34)26-25(22)28-42-29-26/h14-15,21H,4-13,16-20H2,1-3H3,(H2-,27,29,35,36,37)/t21-/m1/s1
• InChIKey: OLLFYRANRVUYQY-OAQYLSRUSA-N
• XLogP: 4.05
• TPSA: 208.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.64
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroperoxy-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-hydroperoxy-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 118390104) is [(2R)-2-hydroperoxy-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-hydroperoxy-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-hydroperoxy-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)OO.

What is the InChIKey of [(2R)-2-hydroperoxy-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is OLLFYRANRVUYQY-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H44N5O11P/c1-31(2,3)17-18-39-43(36,37)40-20-21(41-35)19-38-24(32)13-11-9-7-5-4-6-8-10-12-16-27-22-14-15-23(30(33)34)26-25(22)28-42-29-26/h14-15,21H,4-13,16-20H2,1-3H3,(H2-,27,29,35,36,37)/t21-/m1/s1.

What are the key properties of [(2R)-2-hydroperoxy-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-hydroperoxy-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 633.64 g/mol, XLogP of 4.05, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroperoxy-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 118390104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).