2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium

C9H21NO4P+ — CID 175214536

IUPAC2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCC(C)=COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C9H20NO4P/c1-9(2)8-14-15(11,12)13-7-6-10(3,4)5/h8H,6-7H2,1-5H3/p+1
InChIKeyDHOJERDSVDKTAG-UHFFFAOYSA-O
MW238.24 g/mol
LogP1.75
Rot. Bonds6

About 2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 175214536) has the molecular formula C9H21NO4P+ and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID175214536
Molecular FormulaC9H21NO4P+
Molecular Weight238.24 g/mol
Exact Mass238.12
IUPAC Name2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCC(C)=COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C9H20NO4P/c1-9(2)8-14-15(11,12)13-7-6-10(3,4)5/h8H,6-7H2,1-5H3/p+1
InChIKeyDHOJERDSVDKTAG-UHFFFAOYSA-O
XLogP1.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
ethane;2-[hydroxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693850
2-[[(E)-dec-1-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11573327
2-[hydroxy(non-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87338323
2-[hydroxy(2-trimethylsilylethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 46830550
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
2-[hydroxy(2-prop-2-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 22568162
trimethyl(2-phosphonooxyethyl)azanium;chloride;hydrochloride
CID 87786144
2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 175231665
calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium
CID 174453960
ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium
CID 87302200
2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate
CID 90410935

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium (CID 175214536) is 2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium is CC(C)=COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is DHOJERDSVDKTAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H20NO4P/c1-9(2)8-14-15(11,12)13-7-6-10(3,4)5/h8H,6-7H2,1-5H3/p+1.
What are the key properties of 2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 238.24 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 175214536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).