2-[[(2S)-2,3-bis[[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H93NO8P+ — CID 175045939

About 2-[[(2S)-2,3-bis[[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-2,3-bis[[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 175045939) has the molecular formula C48H93NO8P+ and a molecular weight of 843.24 g/mol. Its IUPAC name is 2-[[(2S)-2,3-bis[[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2S)-2,3-bis[[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 175045939
• Molecular Formula: C48H93NO8P+
• Molecular Weight: 843.24 g/mol
• Exact Mass: 842.66
• IUPAC Name: 2-[[(2S)-2,3-bis[[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: C/C(=C\C(=O)OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
• InChI: InChI=1S/C48H92NO8P/c1-38(2)20-14-22-40(5)24-16-26-42(7)28-18-30-44(9)34-47(50)54-36-46(37-56-58(52,53)55-33-32-49(11,12)13)57-48(51)35-45(10)31-19-29-43(8)27-17-25-41(6)23-15-21-39(3)4/h34-35,38-43,46H,14-33,36-37H2,1-13H3/p+1/b44-34+,45-35+/t40-,41-,42-,43-,46+/m1/s1
• InChIKey: FMWMKXNLYBRPJH-AWODZHHLSA-O
• XLogP: 13.05
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.24
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,3-bis[[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2S)-2,3-bis[[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 175045939) is 2-[[(2S)-2,3-bis[[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2S)-2,3-bis[[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2S)-2,3-bis[[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is C/C(=C\C(=O)OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.

What is the InChIKey of 2-[[(2S)-2,3-bis[[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is FMWMKXNLYBRPJH-AWODZHHLSA-O. The full InChI is InChI=1S/C48H92NO8P/c1-38(2)20-14-22-40(5)24-16-26-42(7)28-18-30-44(9)34-47(50)54-36-46(37-56-58(52,53)55-33-32-49(11,12)13)57-48(51)35-45(10)31-19-29-43(8)27-17-25-41(6)23-15-21-39(3)4/h34-35,38-43,46H,14-33,36-37H2,1-13H3/p+1/b44-34+,45-35+/t40-,41-,42-,43-,46+/m1/s1.

What are the key properties of 2-[[(2S)-2,3-bis[[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2S)-2,3-bis[[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 843.24 g/mol, XLogP of 13.05, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2,3-bis[[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 175045939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).