2-[2-[5-hydroxy-6-[4-(2-hydroxy-3-methoxypropoxy)butoxy]hexoxy]ethyl-dimethylazaniumyl]ethyl hydrogen phosphate

C20H44NO10P — CID 159389303

IUPAC2-[2-[5-hydroxy-6-[4-(2-hydroxy-3-methoxypropoxy)butoxy]hexoxy]ethyl-dimethylazaniumyl]ethyl hydrogen phosphate
SMILESCOCC(O)COCCCCOCC(O)CCCCOCC[N+](C)(C)CCOP(=O)([O-])O
InChIInChI=1S/C20H44NO10P/c1-21(2,10-15-31-32(24,25)26)9-14-28-11-5-4-8-19(22)17-29-12-6-7-13-30-18-20(23)16-27-3/h19-20,22-23H,4-18H2,1-3H3,(H-,24,25,26)
InChIKeyLLXGGIWFSYYFAI-UHFFFAOYSA-N
MW489.54 g/mol
LogP-0.09
Rot. Bonds23

About 2-[2-[5-hydroxy-6-[4-(2-hydroxy-3-methoxypropoxy)butoxy]hexoxy]ethyl-dimethylazaniumyl]ethyl hydrogen phosphate

2-[2-[5-hydroxy-6-[4-(2-hydroxy-3-methoxypropoxy)butoxy]hexoxy]ethyl-dimethylazaniumyl]ethyl hydrogen phosphate (PubChem CID 159389303) has the molecular formula C20H44NO10P and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-[2-[5-hydroxy-6-[4-(2-hydroxy-3-methoxypropoxy)butoxy]hexoxy]ethyl-dimethylazaniumyl]ethyl hydrogen phosphate.

Molecular Properties

Compound Name2-[2-[5-hydroxy-6-[4-(2-hydroxy-3-methoxypropoxy)butoxy]hexoxy]ethyl-dimethylazaniumyl]ethyl hydrogen phosphate
PubChem CID159389303
Molecular FormulaC20H44NO10P
Molecular Weight489.54 g/mol
Exact Mass489.27
IUPAC Name2-[2-[5-hydroxy-6-[4-(2-hydroxy-3-methoxypropoxy)butoxy]hexoxy]ethyl-dimethylazaniumyl]ethyl hydrogen phosphate
SMILESCOCC(O)COCCCCOCC(O)CCCCOCC[N+](C)(C)CCOP(=O)([O-])O
InChIInChI=1S/C20H44NO10P/c1-21(2,10-15-31-32(24,25)26)9-14-28-11-5-4-8-19(22)17-29-12-6-7-13-30-18-20(23)16-27-3/h19-20,22-23H,4-18H2,1-3H3,(H-,24,25,26)
InChIKeyLLXGGIWFSYYFAI-UHFFFAOYSA-N
XLogP-0.09
TPSA146.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate
CID 118588471
1-methoxy-3-[3-(2-methoxyethoxy)propoxy]propan-2-ol
CID 107508453
2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium
CID 174875717
1-methoxy-5-propoxypentan-2-ol
CID 106455960
4-[8-(3-hydroxy-4-methoxybutoxy)octoxy]-1-methoxybutan-2-ol
CID 177262274
4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol
CID 177262204
[2-hydroxy-3-[4-(2-hydroxy-3-methoxypropoxy)butoxy]propyl]-dimethyl-(2-phenoxyethyl)azanium
CID 155656961
1-[2-(2-methoxyethoxy)ethoxy]octan-2-ol
CID 150741605
2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate
CID 90410935
(3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium)
CID 174936569
(3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate
CID 14017161
propane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate
CID 174901552

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-hydroxy-6-[4-(2-hydroxy-3-methoxypropoxy)butoxy]hexoxy]ethyl-dimethylazaniumyl]ethyl hydrogen phosphate?
The IUPAC name of 2-[2-[5-hydroxy-6-[4-(2-hydroxy-3-methoxypropoxy)butoxy]hexoxy]ethyl-dimethylazaniumyl]ethyl hydrogen phosphate (CID 159389303) is 2-[2-[5-hydroxy-6-[4-(2-hydroxy-3-methoxypropoxy)butoxy]hexoxy]ethyl-dimethylazaniumyl]ethyl hydrogen phosphate.
What is the SMILES notation for 2-[2-[5-hydroxy-6-[4-(2-hydroxy-3-methoxypropoxy)butoxy]hexoxy]ethyl-dimethylazaniumyl]ethyl hydrogen phosphate?
The canonical SMILES for 2-[2-[5-hydroxy-6-[4-(2-hydroxy-3-methoxypropoxy)butoxy]hexoxy]ethyl-dimethylazaniumyl]ethyl hydrogen phosphate is COCC(O)COCCCCOCC(O)CCCCOCC[N+](C)(C)CCOP(=O)([O-])O.
What is the InChIKey of 2-[2-[5-hydroxy-6-[4-(2-hydroxy-3-methoxypropoxy)butoxy]hexoxy]ethyl-dimethylazaniumyl]ethyl hydrogen phosphate?
The InChIKey is LLXGGIWFSYYFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44NO10P/c1-21(2,10-15-31-32(24,25)26)9-14-28-11-5-4-8-19(22)17-29-12-6-7-13-30-18-20(23)16-27-3/h19-20,22-23H,4-18H2,1-3H3,(H-,24,25,26).
What are the key properties of 2-[2-[5-hydroxy-6-[4-(2-hydroxy-3-methoxypropoxy)butoxy]hexoxy]ethyl-dimethylazaniumyl]ethyl hydrogen phosphate?
2-[2-[5-hydroxy-6-[4-(2-hydroxy-3-methoxypropoxy)butoxy]hexoxy]ethyl-dimethylazaniumyl]ethyl hydrogen phosphate has a molecular weight of 489.54 g/mol, XLogP of -0.09, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-hydroxy-6-[4-(2-hydroxy-3-methoxypropoxy)butoxy]hexoxy]ethyl-dimethylazaniumyl]ethyl hydrogen phosphate is sourced from PubChem (CID 159389303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).