[(2R)-2,3-dihydroxypropyl] [3-heptyl-4,5-dioxo-3-propyl-1-(trimethylazaniumyl)docosan-2-yl] phosphate

C38H76NO8P — CID 172801617

IUPAC[(2R)-2,3-dihydroxypropyl] [3-heptyl-4,5-dioxo-3-propyl-1-(trimethylazaniumyl)docosan-2-yl] phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(=O)C(CCC)(CCCCCCC)C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)CO
InChIInChI=1S/C38H76NO8P/c1-7-10-12-14-15-16-17-18-19-20-21-22-23-24-26-28-35(42)37(43)38(29-9-3,30-27-25-13-11-8-2)36(31-39(4,5)6)47-48(44,45)46-33-34(41)32-40/h34,36,40-41H,7-33H2,1-6H3/t34-,36?,38?/m1/s1
InChIKeyQYDPPAIJKIZQOB-ZQUONAPISA-N
MW706.00 g/mol
LogP8.46
Rot. Bonds35

About [(2R)-2,3-dihydroxypropyl] [3-heptyl-4,5-dioxo-3-propyl-1-(trimethylazaniumyl)docosan-2-yl] phosphate

[(2R)-2,3-dihydroxypropyl] [3-heptyl-4,5-dioxo-3-propyl-1-(trimethylazaniumyl)docosan-2-yl] phosphate (PubChem CID 172801617) has the molecular formula C38H76NO8P and a molecular weight of 706.00 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] [3-heptyl-4,5-dioxo-3-propyl-1-(trimethylazaniumyl)docosan-2-yl] phosphate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] [3-heptyl-4,5-dioxo-3-propyl-1-(trimethylazaniumyl)docosan-2-yl] phosphate
PubChem CID172801617
Molecular FormulaC38H76NO8P
Molecular Weight706.00 g/mol
Exact Mass705.53
IUPAC Name[(2R)-2,3-dihydroxypropyl] [3-heptyl-4,5-dioxo-3-propyl-1-(trimethylazaniumyl)docosan-2-yl] phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(=O)C(CCC)(CCCCCCC)C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)CO
InChIInChI=1S/C38H76NO8P/c1-7-10-12-14-15-16-17-18-19-20-21-22-23-24-26-28-35(42)37(43)38(29-9-3,30-27-25-13-11-8-2)36(31-39(4,5)6)47-48(44,45)46-33-34(41)32-40/h34,36,40-41H,7-33H2,1-6H3/t34-,36?,38?/m1/s1
InChIKeyQYDPPAIJKIZQOB-ZQUONAPISA-N
XLogP8.46
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.00
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2R)-2,3-dihydroxypropyl] [3-heptyl-4,5-dioxo-3-propyl-1-(trimethylazaniumyl)docosan-2-yl] phosphate with MolForge

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Related Compounds

[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate
CID 172699955
[(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate
CID 172861182
[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)propan-2-yl phosphate
CID 172836659
[(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate
CID 172739721
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-octadecanoyloxypropyl] phosphate
CID 71296221
2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate
CID 86583415
[2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium
CID 175852884
[2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-pentadecanoylheptadecyl]-trimethylazanium
CID 175843590
ethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate
CID 172803699
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] [3-oxo-4-propyl-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate
CID 172739777
(2-hydroxy-3-icosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779474
(2-hydroxy-3-tetracosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779482

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxypropyl] [3-heptyl-4,5-dioxo-3-propyl-1-(trimethylazaniumyl)docosan-2-yl] phosphate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] [3-heptyl-4,5-dioxo-3-propyl-1-(trimethylazaniumyl)docosan-2-yl] phosphate (CID 172801617) is [(2R)-2,3-dihydroxypropyl] [3-heptyl-4,5-dioxo-3-propyl-1-(trimethylazaniumyl)docosan-2-yl] phosphate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] [3-heptyl-4,5-dioxo-3-propyl-1-(trimethylazaniumyl)docosan-2-yl] phosphate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] [3-heptyl-4,5-dioxo-3-propyl-1-(trimethylazaniumyl)docosan-2-yl] phosphate is CCCCCCCCCCCCCCCCCC(=O)C(=O)C(CCC)(CCCCCCC)C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)CO.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] [3-heptyl-4,5-dioxo-3-propyl-1-(trimethylazaniumyl)docosan-2-yl] phosphate?
The InChIKey is QYDPPAIJKIZQOB-ZQUONAPISA-N. The full InChI is InChI=1S/C38H76NO8P/c1-7-10-12-14-15-16-17-18-19-20-21-22-23-24-26-28-35(42)37(43)38(29-9-3,30-27-25-13-11-8-2)36(31-39(4,5)6)47-48(44,45)46-33-34(41)32-40/h34,36,40-41H,7-33H2,1-6H3/t34-,36?,38?/m1/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] [3-heptyl-4,5-dioxo-3-propyl-1-(trimethylazaniumyl)docosan-2-yl] phosphate?
[(2R)-2,3-dihydroxypropyl] [3-heptyl-4,5-dioxo-3-propyl-1-(trimethylazaniumyl)docosan-2-yl] phosphate has a molecular weight of 706.00 g/mol, XLogP of 8.46, 35 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] [3-heptyl-4,5-dioxo-3-propyl-1-(trimethylazaniumyl)docosan-2-yl] phosphate is sourced from PubChem (CID 172801617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).