2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium

C8H21NO6P+ — CID 54074824

IUPAC2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCC(O)C(O)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C8H20NO6P/c1-7(10)8(11)15-16(12,13)14-6-5-9(2,3)4/h7-8,10-11H,5-6H2,1-4H3/p+1
InChIKeyMIYGYPHATMLUMR-UHFFFAOYSA-O
MW258.23 g/mol
LogP-0.47
Rot. Bonds7

About 2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium

2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 54074824) has the molecular formula C8H21NO6P+ and a molecular weight of 258.23 g/mol. Its IUPAC name is 2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID54074824
Molecular FormulaC8H21NO6P+
Molecular Weight258.23 g/mol
Exact Mass258.11
IUPAC Name2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCC(O)C(O)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C8H20NO6P/c1-7(10)8(11)15-16(12,13)14-6-5-9(2,3)4/h7-8,10-11H,5-6H2,1-4H3/p+1
InChIKeyMIYGYPHATMLUMR-UHFFFAOYSA-O
XLogP-0.47
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 174758014
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
ethane;2-[hydroxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693850
2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 90795347
2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 13374476
2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium
CID 155766204
2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethyl-trimethylazanium
CID 123755404
2-[2,3-bis(1-hydroxyethoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 175227591
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
2-[hydroxy(2-trimethylsilylethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 46830550
2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 175214536
2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 14856205

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium (CID 54074824) is 2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium is CC(O)C(O)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is MIYGYPHATMLUMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H20NO6P/c1-7(10)8(11)15-16(12,13)14-6-5-9(2,3)4/h7-8,10-11H,5-6H2,1-4H3/p+1.
What are the key properties of 2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 258.23 g/mol, XLogP of -0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 54074824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).