2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium

C8H21NO6P+ — CID 174875717

IUPAC2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOCC(O)COP(=O)(O)O
InChIInChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-6-8(10)7-15-16(11,12)13/h8,10H,4-7H2,1-3H3,(H-,11,12,13)/p+1
InChIKeyRBJQMDCQILKINY-UHFFFAOYSA-O
MW258.23 g/mol
LogP-0.82
Rot. Bonds8

About 2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium

2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium (PubChem CID 174875717) has the molecular formula C8H21NO6P+ and a molecular weight of 258.23 g/mol. Its IUPAC name is 2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium
PubChem CID174875717
Molecular FormulaC8H21NO6P+
Molecular Weight258.23 g/mol
Exact Mass258.11
IUPAC Name2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOCC(O)COP(=O)(O)O
InChIInChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-6-8(10)7-15-16(11,12)13/h8,10H,4-7H2,1-3H3,(H-,11,12,13)/p+1
InChIKeyRBJQMDCQILKINY-UHFFFAOYSA-O
XLogP-0.82
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
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'}

Analyze 2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydroxypropyl dihydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 87187110
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium
CID 14376333
trimethyl(2-phosphonooxyethyl)azanium;chloride;hydrochloride
CID 87786144
2-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-4-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10601712
2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 163195466
calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium
CID 174453960
ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium
CID 87302200
(3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium)
CID 174936569
(3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate
CID 14017161
[(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 163195465
[(2R)-2-hydroxy-3-[(E)-octadec-4-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177469489

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium?
The IUPAC name of 2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium (CID 174875717) is 2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium.
What is the SMILES notation for 2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium?
The canonical SMILES for 2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium is C[N+](C)(C)CCOCC(O)COP(=O)(O)O.
What is the InChIKey of 2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium?
The InChIKey is RBJQMDCQILKINY-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-6-8(10)7-15-16(11,12)13/h8,10H,4-7H2,1-3H3,(H-,11,12,13)/p+1.
What are the key properties of 2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium?
2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium has a molecular weight of 258.23 g/mol, XLogP of -0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium is sourced from PubChem (CID 174875717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).