2-[hydroxy-[(2R)-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]-3-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C38H65N5O11P+ — CID 54146187

About 2-[hydroxy-[(2R)-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]-3-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]-3-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 54146187) has the molecular formula C38H65N5O11P+ and a molecular weight of 798.94 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]-3-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]-3-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 54146187
• Molecular Formula: C38H65N5O11P+
• Molecular Weight: 798.94 g/mol
• Exact Mass: 798.44
• IUPAC Name: 2-[hydroxy-[(2R)-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]-3-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12
• InChI: InChI=1S/C38H64N5O11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-35(44)50-30-32(31-52-55(48,49)51-29-28-43(2,3)4)53-36(45)24-21-19-22-27-39-33-25-26-34(42(46)47)38-37(33)40-54-41-38/h12-13,25-26,32H,5-11,14-24,27-31H2,1-4H3,(H-,39,41,48,49)/p+1/t32-/m1/s1
• InChIKey: OEOBAFBXLIMNCV-JGCGQSQUSA-O
• XLogP: 8.44
• TPSA: 202.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.94
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]-3-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]-3-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 54146187) is 2-[hydroxy-[(2R)-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]-3-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]-3-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]-3-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]-3-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is OEOBAFBXLIMNCV-JGCGQSQUSA-O. The full InChI is InChI=1S/C38H64N5O11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-35(44)50-30-32(31-52-55(48,49)51-29-28-43(2,3)4)53-36(45)24-21-19-22-27-39-33-25-26-34(42(46)47)38-37(33)40-54-41-38/h12-13,25-26,32H,5-11,14-24,27-31H2,1-4H3,(H-,39,41,48,49)/p+1/t32-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]-3-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]-3-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 798.94 g/mol, XLogP of 8.44, 33 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]-3-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 54146187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).