[(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium

C44H91NO9P+ — CID 87403884

IUPAC[(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)OP(=O)(O)O.CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C23H48NO5P.C21H42O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)23(21-24(2,3)4)29-30(26,27)28;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h23H,5-21H2,1-4H3,(H-,26,27,28);20,22-23H,2-19H2,1H3/p+1/t;20-/m.0/s1
InChIKeyHBMSCXYMBARIJN-ICZAGBKOSA-O
MW809.18 g/mol
LogP11.15
Rot. Bonds40

About [(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium

[(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium (PubChem CID 87403884) has the molecular formula C44H91NO9P+ and a molecular weight of 809.18 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium
PubChem CID87403884
Molecular FormulaC44H91NO9P+
Molecular Weight809.18 g/mol
Exact Mass808.64
IUPAC Name[(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)OP(=O)(O)O.CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C23H48NO5P.C21H42O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)23(21-24(2,3)4)29-30(26,27)28;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h23H,5-21H2,1-4H3,(H-,26,27,28);20,22-23H,2-19H2,1H3/p+1/t;20-/m.0/s1
InChIKeyHBMSCXYMBARIJN-ICZAGBKOSA-O
XLogP11.15
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.18
LogP ≤ 511.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
[(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 163196948
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
CID 42607482
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
[2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium
CID 175708871
[2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium
CID 175708882

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium (CID 87403884) is [(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium is CCCCCCCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)OP(=O)(O)O.CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium?
The InChIKey is HBMSCXYMBARIJN-ICZAGBKOSA-O. The full InChI is InChI=1S/C23H48NO5P.C21H42O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)23(21-24(2,3)4)29-30(26,27)28;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h23H,5-21H2,1-4H3,(H-,26,27,28);20,22-23H,2-19H2,1H3/p+1/t;20-/m.0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium?
[(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium has a molecular weight of 809.18 g/mol, XLogP of 11.15, 40 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium is sourced from PubChem (CID 87403884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).