3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium

C28H61NO5P+ — CID 88685870

IUPAC3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)CCC[N+](C)(C)C)OC
InChIInChI=1S/C28H60NO5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33-26-28(32-5)27-34-35(30,31)25-22-23-29(2,3)4/h28H,6-27H2,1-5H3/p+1
InChIKeyUHQCBHUXKZPUTG-UHFFFAOYSA-O
MW522.77 g/mol
LogP7.58
Rot. Bonds27

About 3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium

3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium (PubChem CID 88685870) has the molecular formula C28H61NO5P+ and a molecular weight of 522.77 g/mol. Its IUPAC name is 3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
PubChem CID88685870
Molecular FormulaC28H61NO5P+
Molecular Weight522.77 g/mol
Exact Mass522.43
IUPAC Name3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)CCC[N+](C)(C)C)OC
InChIInChI=1S/C28H60NO5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33-26-28(32-5)27-34-35(30,31)25-22-23-29(2,3)4/h28H,6-27H2,1-5H3/p+1
InChIKeyUHQCBHUXKZPUTG-UHFFFAOYSA-O
XLogP7.58
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate
CID 172821649
3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium
CID 132602463
10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium
CID 14654659
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 87062997
2-[[(2R)-3-henicos-10-enoxy-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91102329
2-[hydroxy-[(2R)-2-methoxy-3-tetracos-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 90983675
2-[hydroxy-[(2R)-2-methoxy-3-nonadec-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 91478791
fluoro-(2-methoxy-3-tetradecoxypropoxy)phosphinic acid
CID 11689532
3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium
CID 88673239
1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
CID 54309775
2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87062004

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium?
The IUPAC name of 3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium (CID 88685870) is 3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium.
What is the SMILES notation for 3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium?
The canonical SMILES for 3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)CCC[N+](C)(C)C)OC.
What is the InChIKey of 3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium?
The InChIKey is UHQCBHUXKZPUTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H60NO5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33-26-28(32-5)27-34-35(30,31)25-22-23-29(2,3)4/h28H,6-27H2,1-5H3/p+1.
What are the key properties of 3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium?
3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium has a molecular weight of 522.77 g/mol, XLogP of 7.58, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium is sourced from PubChem (CID 88685870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).