2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium

C5H16NO7P2+ — CID 13292816

IUPAC2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H15NO7P2/c1-6(2,3)4-5-12-15(10,11)13-14(7,8)9/h4-5H2,1-3H3,(H2-,7,8,9,10,11)/p+1
InChIKeyADIFCEAGUXFWKQ-UHFFFAOYSA-O
MW264.13 g/mol
LogP-0.08
Rot. Bonds6

About 2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 13292816) has the molecular formula C5H16NO7P2+ and a molecular weight of 264.13 g/mol. Its IUPAC name is 2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID13292816
Molecular FormulaC5H16NO7P2+
Molecular Weight264.13 g/mol
Exact Mass264.04
IUPAC Name2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H15NO7P2/c1-6(2,3)4-5-12-15(10,11)13-14(7,8)9/h4-5H2,1-3H3,(H2-,7,8,9,10,11)/p+1
InChIKeyADIFCEAGUXFWKQ-UHFFFAOYSA-O
XLogP-0.08
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.13
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[hydroxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693850
trimethyl(2-phosphonooxyethyl)azanium;chloride;hydrochloride
CID 87786144
calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium
CID 174453960
ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium
CID 87302200
2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 175214536
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
2-[hydroxy(2-trimethylsilylethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 46830550
2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 175231665
butyl phosphono hydrogen phosphate
CID 22278195
[hydroxy(2-methoxyethoxy)phosphoryl] phosphono hydrogen phosphate
CID 151699028
2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate
CID 90410935
2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium
CID 87501398

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium (CID 13292816) is 2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ADIFCEAGUXFWKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H15NO7P2/c1-6(2,3)4-5-12-15(10,11)13-14(7,8)9/h4-5H2,1-3H3,(H2-,7,8,9,10,11)/p+1.
What are the key properties of 2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 264.13 g/mol, XLogP of -0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 13292816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).