3-[[(2R)-2,3-bis(10-pyren-1-yldecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]propyl-trimethylazanium

C61H75NO7P+ — CID 100983692

About 3-[[(2R)-2,3-bis(10-pyren-1-yldecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]propyl-trimethylazanium

3-[[(2R)-2,3-bis(10-pyren-1-yldecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]propyl-trimethylazanium (PubChem CID 100983692) has the molecular formula C61H75NO7P+ and a molecular weight of 965.25 g/mol. Its IUPAC name is 3-[[(2R)-2,3-bis(10-pyren-1-yldecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[[(2R)-2,3-bis(10-pyren-1-yldecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]propyl-trimethylazanium
• PubChem CID: 100983692
• Molecular Formula: C61H75NO7P+
• Molecular Weight: 965.25 g/mol
• Exact Mass: 964.53
• IUPAC Name: 3-[[(2R)-2,3-bis(10-pyren-1-yldecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]propyl-trimethylazanium
• SMILES: C[N+](C)(C)CCC[P+]([O-])(O)OC[C@@H](COC(=O)CCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34)OC(=O)CCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34
• InChI: InChI=1S/C61H74NO7P/c1-62(2,3)41-20-42-70(65,66)68-44-53(69-57(64)28-17-13-9-5-7-11-15-22-46-30-32-52-36-34-48-24-19-26-50-38-40-55(46)61(52)59(48)50)43-67-56(63)27-16-12-8-4-6-10-14-21-45-29-31-51-35-33-47-23-18-25-49-37-39-54(45)60(51)58(47)49/h18-19,23-26,29-40,53H,4-17,20-22,27-28,41-44H2,1-3H3/p+1/t53-/m1/s1
• InChIKey: HPSQLHZSWUSVQU-IONAWPRUSA-O
• XLogP: 14.19
• TPSA: 105.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.25
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2,3-bis(10-pyren-1-yldecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]propyl-trimethylazanium?

The IUPAC name of 3-[[(2R)-2,3-bis(10-pyren-1-yldecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]propyl-trimethylazanium (CID 100983692) is 3-[[(2R)-2,3-bis(10-pyren-1-yldecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]propyl-trimethylazanium.

What is the SMILES notation for 3-[[(2R)-2,3-bis(10-pyren-1-yldecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]propyl-trimethylazanium?

The canonical SMILES for 3-[[(2R)-2,3-bis(10-pyren-1-yldecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]propyl-trimethylazanium is C[N+](C)(C)CCC[P+]([O-])(O)OC[C@@H](COC(=O)CCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34)OC(=O)CCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34.

What is the InChIKey of 3-[[(2R)-2,3-bis(10-pyren-1-yldecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]propyl-trimethylazanium?

The InChIKey is HPSQLHZSWUSVQU-IONAWPRUSA-O. The full InChI is InChI=1S/C61H74NO7P/c1-62(2,3)41-20-42-70(65,66)68-44-53(69-57(64)28-17-13-9-5-7-11-15-22-46-30-32-52-36-34-48-24-19-26-50-38-40-55(46)61(52)59(48)50)43-67-56(63)27-16-12-8-4-6-10-14-21-45-29-31-51-35-33-47-23-18-25-49-37-39-54(45)60(51)58(47)49/h18-19,23-26,29-40,53H,4-17,20-22,27-28,41-44H2,1-3H3/p+1/t53-/m1/s1.

What are the key properties of 3-[[(2R)-2,3-bis(10-pyren-1-yldecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]propyl-trimethylazanium?

3-[[(2R)-2,3-bis(10-pyren-1-yldecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]propyl-trimethylazanium has a molecular weight of 965.25 g/mol, XLogP of 14.19, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-2,3-bis(10-pyren-1-yldecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]propyl-trimethylazanium is sourced from PubChem (CID 100983692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).