[1-hydroxy-2-[hydroxy-[[2-(octadecoxymethyl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]-trimethylazanium

C29H61NO7P+ — CID 67942327

IUPAC[1-hydroxy-2-[hydroxy-[[2-(octadecoxymethyl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOCC1(COP(=O)(O)OCC(O)[N+](C)(C)C)CCCO1
InChIInChI=1S/C29H60NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-34-26-29(22-21-24-35-29)27-37-38(32,33)36-25-28(31)30(2,3)4/h28,31H,5-27H2,1-4H3/p+1
InChIKeyARWCFXLZMLHFEI-UHFFFAOYSA-O
MW566.78 g/mol
LogP6.97
Rot. Bonds26

About [1-hydroxy-2-[hydroxy-[[2-(octadecoxymethyl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]-trimethylazanium

[1-hydroxy-2-[hydroxy-[[2-(octadecoxymethyl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]-trimethylazanium (PubChem CID 67942327) has the molecular formula C29H61NO7P+ and a molecular weight of 566.78 g/mol. Its IUPAC name is [1-hydroxy-2-[hydroxy-[[2-(octadecoxymethyl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]-trimethylazanium.

Molecular Properties

Compound Name[1-hydroxy-2-[hydroxy-[[2-(octadecoxymethyl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]-trimethylazanium
PubChem CID67942327
Molecular FormulaC29H61NO7P+
Molecular Weight566.78 g/mol
Exact Mass566.42
IUPAC Name[1-hydroxy-2-[hydroxy-[[2-(octadecoxymethyl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOCC1(COP(=O)(O)OCC(O)[N+](C)(C)C)CCCO1
InChIInChI=1S/C29H60NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-34-26-29(22-21-24-35-29)27-37-38(32,33)36-25-28(31)30(2,3)4/h28,31H,5-27H2,1-4H3/p+1
InChIKeyARWCFXLZMLHFEI-UHFFFAOYSA-O
XLogP6.97
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(dimethylamino)pentan-3-yl [2-(octadecoxymethyl)oxolan-2-yl]methyl hydrogen phosphate
CID 143491076
2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 59440780
14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium
CID 14376333
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate
CID 52927460
2,3-dihydroxypropyl (2-hydroxy-3-icosoxypropyl) hydrogen phosphate
CID 75960345
2,3-dihydroxypropyl 2-tetradecoxyethyl hydrogen phosphate
CID 118891613
bis(2-decoxyethyl) hydrogen phosphate
CID 13261719
bis(2-octadecoxyethyl) hydrogen phosphate
CID 57299614
2-aminoethyl [(2R)-3-dodecoxy-2-hydroxypropyl] hydrogen phosphate
CID 163410356
2-[[(2R)-2-amino-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11813200

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-[hydroxy-[[2-(octadecoxymethyl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]-trimethylazanium?
The IUPAC name of [1-hydroxy-2-[hydroxy-[[2-(octadecoxymethyl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]-trimethylazanium (CID 67942327) is [1-hydroxy-2-[hydroxy-[[2-(octadecoxymethyl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]-trimethylazanium.
What is the SMILES notation for [1-hydroxy-2-[hydroxy-[[2-(octadecoxymethyl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]-trimethylazanium?
The canonical SMILES for [1-hydroxy-2-[hydroxy-[[2-(octadecoxymethyl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]-trimethylazanium is CCCCCCCCCCCCCCCCCCOCC1(COP(=O)(O)OCC(O)[N+](C)(C)C)CCCO1.
What is the InChIKey of [1-hydroxy-2-[hydroxy-[[2-(octadecoxymethyl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]-trimethylazanium?
The InChIKey is ARWCFXLZMLHFEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H60NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-34-26-29(22-21-24-35-29)27-37-38(32,33)36-25-28(31)30(2,3)4/h28,31H,5-27H2,1-4H3/p+1.
What are the key properties of [1-hydroxy-2-[hydroxy-[[2-(octadecoxymethyl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]-trimethylazanium?
[1-hydroxy-2-[hydroxy-[[2-(octadecoxymethyl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]-trimethylazanium has a molecular weight of 566.78 g/mol, XLogP of 6.97, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-[hydroxy-[[2-(octadecoxymethyl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]-trimethylazanium is sourced from PubChem (CID 67942327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).