2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium

C42H81NO8P+ — CID 122220162

IUPAC2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC[C@H]1C[C@H]1C[C@@H]1C[C@@H]1CCC)CO[P+]([O-])(O)OCC[N+](C)(C)C
InChIInChI=1S/C42H80NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-20-24-28-42(45)51-40(35-50-52(46,47)49-30-29-43(3,4)5)34-48-41(44)27-23-21-18-19-22-26-37-32-39(37)33-38-31-36(38)25-7-2/h36-40H,6-35H2,1-5H3/p+1/t36-,37-,38-,39-,40+/m0/s1
InChIKeyUEEXTTGEYQBTLD-WAPOXTMRSA-O
MW759.08 g/mol
LogP9.89
Rot. Bonds36

About 2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium

2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium (PubChem CID 122220162) has the molecular formula C42H81NO8P+ and a molecular weight of 759.08 g/mol. Its IUPAC name is 2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium
PubChem CID122220162
Molecular FormulaC42H81NO8P+
Molecular Weight759.08 g/mol
Exact Mass758.57
IUPAC Name2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC[C@H]1C[C@H]1C[C@@H]1C[C@@H]1CCC)CO[P+]([O-])(O)OCC[N+](C)(C)C
InChIInChI=1S/C42H80NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-20-24-28-42(45)51-40(35-50-52(46,47)49-30-29-43(3,4)5)34-48-41(44)27-23-21-18-19-22-26-37-32-39(37)33-38-31-36(38)25-7-2/h36-40H,6-35H2,1-5H3/p+1/t36-,37-,38-,39-,40+/m0/s1
InChIKeyUEEXTTGEYQBTLD-WAPOXTMRSA-O
XLogP9.89
TPSA114.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.08
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze 2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium
CID 58732475
2,3-bis[8-(2-octylcyclopropyl)octanoyloxy]propyl (trimethylazaniumyl)methyl phosphate
CID 164941972
2-(2-octatriacontanoyloxy-3-tricosanoyloxypropoxy)-2-[2-(trimethylazaniumyl)ethoxy]acetate
CID 164509818
2-[carboxy-(3-octacosanoyloxy-2-tetratetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium
CID 164508400
2-[carboxy-(2-dotetracontanoyloxy-3-tetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium
CID 164505790
2-[carboxy-(3-docosanoyloxy-2-heptatriacontanoyloxypropoxy)methoxy]ethyl-trimethylazanium
CID 164502300
[2-[10-[(1S,2R)-2-pentylcyclopropyl]decanoyloxy]-3-trimethylsilyloxypropyl] pentadecanoate
CID 91749540
2-[(2R)-2,3-di(octadecanoyloxy)propoxy]carbonyloxyethyl-trimethylazanium
CID 164815582
2-[[(2R)-3-[10-[(1S,2R)-2-hexylcyclopropyl]decanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11800484
2,3-di(octadecanoyloxy)propyl octadecanoate;2-hydroxyethyl(trimethyl)azanium;chloride
CID 19763129
[(2S)-3-octadecanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134769462
[(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18631368

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium (CID 122220162) is 2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC[C@H]1C[C@H]1C[C@@H]1C[C@@H]1CCC)CO[P+]([O-])(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium?
The InChIKey is UEEXTTGEYQBTLD-WAPOXTMRSA-O. The full InChI is InChI=1S/C42H80NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-20-24-28-42(45)51-40(35-50-52(46,47)49-30-29-43(3,4)5)34-48-41(44)27-23-21-18-19-22-26-37-32-39(37)33-38-31-36(38)25-7-2/h36-40H,6-35H2,1-5H3/p+1/t36-,37-,38-,39-,40+/m0/s1.
What are the key properties of 2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium?
2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium has a molecular weight of 759.08 g/mol, XLogP of 9.89, 36 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 122220162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).