3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-(2-hydroxyprop-2-enyl)-dimethylazanium

C39H77N4O11PS2+2 — CID 161023485

About 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-(2-hydroxyprop-2-enyl)-dimethylazanium

3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-(2-hydroxyprop-2-enyl)-dimethylazanium (PubChem CID 161023485) has the molecular formula C39H77N4O11PS2+2 and a molecular weight of 873.17 g/mol. Its IUPAC name is 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-(2-hydroxyprop-2-enyl)-dimethylazanium.

Molecular Properties

• Compound Name: 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-(2-hydroxyprop-2-enyl)-dimethylazanium
• PubChem CID: 161023485
• Molecular Formula: C39H77N4O11PS2+2
• Molecular Weight: 873.17 g/mol
• Exact Mass: 872.48
• IUPAC Name: 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-(2-hydroxyprop-2-enyl)-dimethylazanium
• SMILES: C=C(O)C[N+](C)(C)CCCNC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)C(=O)OCCNC(=O)CCCCC(S)CCS
• InChI: InChI=1S/C39H75N4O11PS2/c1-12-38(5,34(46)41-19-15-21-43(10,11)28-31(2)44)30-39(6,36(48)51-23-20-40-33(45)17-14-13-16-32(57)18-27-56)29-37(3,4)35(47)52-25-26-54-55(49,50)53-24-22-42(7,8)9/h32H,2,12-30H2,1,3-11H3,(H4-2,40,41,44,45,46,49,50,56,57)/p+2
• InChIKey: HDISTZZNCSMTGX-UHFFFAOYSA-P
• XLogP: 5.09
• TPSA: 186.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	873.17
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-(2-hydroxyprop-2-enyl)-dimethylazanium?

The IUPAC name of 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-(2-hydroxyprop-2-enyl)-dimethylazanium (CID 161023485) is 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-(2-hydroxyprop-2-enyl)-dimethylazanium.

What is the SMILES notation for 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-(2-hydroxyprop-2-enyl)-dimethylazanium?

The canonical SMILES for 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-(2-hydroxyprop-2-enyl)-dimethylazanium is C=C(O)C[N+](C)(C)CCCNC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)C(=O)OCCNC(=O)CCCCC(S)CCS.

What is the InChIKey of 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-(2-hydroxyprop-2-enyl)-dimethylazanium?

The InChIKey is HDISTZZNCSMTGX-UHFFFAOYSA-P. The full InChI is InChI=1S/C39H75N4O11PS2/c1-12-38(5,34(46)41-19-15-21-43(10,11)28-31(2)44)30-39(6,36(48)51-23-20-40-33(45)17-14-13-16-32(57)18-27-56)29-37(3,4)35(47)52-25-26-54-55(49,50)53-24-22-42(7,8)9/h32H,2,12-30H2,1,3-11H3,(H4-2,40,41,44,45,46,49,50,56,57)/p+2.

What are the key properties of 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-(2-hydroxyprop-2-enyl)-dimethylazanium?

3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-(2-hydroxyprop-2-enyl)-dimethylazanium has a molecular weight of 873.17 g/mol, XLogP of 5.09, 32 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[6,8-bis(sulfanyl)octanoylamino]ethoxycarbonyl]-2-ethyl-7-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoyl]amino]propyl-(2-hydroxyprop-2-enyl)-dimethylazanium is sourced from PubChem (CID 161023485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).