32-[2-[dimethyl(prop-2-ynyl)azaniumyl]ethoxy-oxidophosphoryl]oxydotriacontyl 2-[dimethyl(prop-2-ynyl)azaniumyl]ethyl phosphate

C46H90N2O8P2 — CID 177407453

About 32-[2-[dimethyl(prop-2-ynyl)azaniumyl]ethoxy-oxidophosphoryl]oxydotriacontyl 2-[dimethyl(prop-2-ynyl)azaniumyl]ethyl phosphate

32-[2-[dimethyl(prop-2-ynyl)azaniumyl]ethoxy-oxidophosphoryl]oxydotriacontyl 2-[dimethyl(prop-2-ynyl)azaniumyl]ethyl phosphate (PubChem CID 177407453) has the molecular formula C46H90N2O8P2 and a molecular weight of 861.18 g/mol. Its IUPAC name is 32-[2-[dimethyl(prop-2-ynyl)azaniumyl]ethoxy-oxidophosphoryl]oxydotriacontyl 2-[dimethyl(prop-2-ynyl)azaniumyl]ethyl phosphate.

Molecular Properties

• Compound Name: 32-[2-[dimethyl(prop-2-ynyl)azaniumyl]ethoxy-oxidophosphoryl]oxydotriacontyl 2-[dimethyl(prop-2-ynyl)azaniumyl]ethyl phosphate
• PubChem CID: 177407453
• Molecular Formula: C46H90N2O8P2
• Molecular Weight: 861.18 g/mol
• Exact Mass: 860.62
• IUPAC Name: 32-[2-[dimethyl(prop-2-ynyl)azaniumyl]ethoxy-oxidophosphoryl]oxydotriacontyl 2-[dimethyl(prop-2-ynyl)azaniumyl]ethyl phosphate
• SMILES: C#CC[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)CC#C
• InChI: InChI=1S/C46H90N2O8P2/c1-7-39-47(3,4)41-45-55-57(49,50)53-43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44-54-58(51,52)56-46-42-48(5,6)40-8-2/h1-2H,9-46H2,3-6H3
• InChIKey: GSZLSERTSBLVBU-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 117.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.18
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 32-[2-[dimethyl(prop-2-ynyl)azaniumyl]ethoxy-oxidophosphoryl]oxydotriacontyl 2-[dimethyl(prop-2-ynyl)azaniumyl]ethyl phosphate?

The IUPAC name of 32-[2-[dimethyl(prop-2-ynyl)azaniumyl]ethoxy-oxidophosphoryl]oxydotriacontyl 2-[dimethyl(prop-2-ynyl)azaniumyl]ethyl phosphate (CID 177407453) is 32-[2-[dimethyl(prop-2-ynyl)azaniumyl]ethoxy-oxidophosphoryl]oxydotriacontyl 2-[dimethyl(prop-2-ynyl)azaniumyl]ethyl phosphate.

What is the SMILES notation for 32-[2-[dimethyl(prop-2-ynyl)azaniumyl]ethoxy-oxidophosphoryl]oxydotriacontyl 2-[dimethyl(prop-2-ynyl)azaniumyl]ethyl phosphate?

The canonical SMILES for 32-[2-[dimethyl(prop-2-ynyl)azaniumyl]ethoxy-oxidophosphoryl]oxydotriacontyl 2-[dimethyl(prop-2-ynyl)azaniumyl]ethyl phosphate is C#CC[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)CC#C.

What is the InChIKey of 32-[2-[dimethyl(prop-2-ynyl)azaniumyl]ethoxy-oxidophosphoryl]oxydotriacontyl 2-[dimethyl(prop-2-ynyl)azaniumyl]ethyl phosphate?

The InChIKey is GSZLSERTSBLVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H90N2O8P2/c1-7-39-47(3,4)41-45-55-57(49,50)53-43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44-54-58(51,52)56-46-42-48(5,6)40-8-2/h1-2H,9-46H2,3-6H3.

What are the key properties of 32-[2-[dimethyl(prop-2-ynyl)azaniumyl]ethoxy-oxidophosphoryl]oxydotriacontyl 2-[dimethyl(prop-2-ynyl)azaniumyl]ethyl phosphate?

32-[2-[dimethyl(prop-2-ynyl)azaniumyl]ethoxy-oxidophosphoryl]oxydotriacontyl 2-[dimethyl(prop-2-ynyl)azaniumyl]ethyl phosphate has a molecular weight of 861.18 g/mol, XLogP of 11.11, 45 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 32-[2-[dimethyl(prop-2-ynyl)azaniumyl]ethoxy-oxidophosphoryl]oxydotriacontyl 2-[dimethyl(prop-2-ynyl)azaniumyl]ethyl phosphate is sourced from PubChem (CID 177407453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).