[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

C28H60NO6P — CID 18666108

IUPAC[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOC[C@H](CO)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C28H60NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-33-27-28(26-30)35-36(31,32)34-25-23-29(2,3)4/h28,30H,5-27H2,1-4H3/t28-/m0/s1
InChIKeyKBBKKGIGSPJUNY-NDEPHWFRSA-N
MW537.76 g/mol
LogP6.61
Rot. Bonds28

About [(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 18666108) has the molecular formula C28H60NO6P and a molecular weight of 537.76 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID18666108
Molecular FormulaC28H60NO6P
Molecular Weight537.76 g/mol
Exact Mass537.42
IUPAC Name[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOC[C@H](CO)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C28H60NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-33-27-28(26-30)35-36(31,32)34-25-23-29(2,3)4/h28,30H,5-27H2,1-4H3/t28-/m0/s1
InChIKeyKBBKKGIGSPJUNY-NDEPHWFRSA-N
XLogP6.61
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.76
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023
1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374475
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 89157470
[1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313145
[1-icosoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313107
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
(1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24961445
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 18666108) is [(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCOC[C@H](CO)OP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is KBBKKGIGSPJUNY-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H60NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-33-27-28(26-30)35-36(31,32)34-25-23-29(2,3)4/h28,30H,5-27H2,1-4H3/t28-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 537.76 g/mol, XLogP of 6.61, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 18666108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).