2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium

C9H19NO4P+ — CID 175231665

IUPAC2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
SMILESC#CCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C9H18NO4P/c1-5-6-8-13-15(11,12)14-9-7-10(2,3)4/h1H,6-9H2,2-4H3/p+1
InChIKeyWTMBIOFOBLOISK-UHFFFAOYSA-O
MW236.23 g/mol
LogP0.85
Rot. Bonds7

About 2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium

2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 175231665) has the molecular formula C9H19NO4P+ and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID175231665
Molecular FormulaC9H19NO4P+
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
SMILESC#CCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C9H18NO4P/c1-5-6-8-13-15(11,12)14-9-7-10(2,3)4/h1H,6-9H2,2-4H3/p+1
InChIKeyWTMBIOFOBLOISK-UHFFFAOYSA-O
XLogP0.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

but-3-ynyl phosphono hydrogen phosphate
CID 46236598
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
ethane;2-[hydroxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693850
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
2-[hydroxy(2-trimethylsilylethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 46830550
2-[hydroxy(3-methylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium;tetradeca-1,3,5,7,9,11,13-heptayne
CID 159874401
2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
bis(dec-9-ynyl) hydrogen phosphate
CID 169041587
bis(hept-6-ynyl) hydrogen phosphate
CID 169041581
2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 175214536
2-[hydroxy(2-prop-2-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 22568162
trimethyl(2-phosphonooxyethyl)azanium;chloride;hydrochloride
CID 87786144

Frequently Asked Questions

What is the IUPAC name of 2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium (CID 175231665) is 2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium is C#CCCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is WTMBIOFOBLOISK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18NO4P/c1-5-6-8-13-15(11,12)14-9-7-10(2,3)4/h1H,6-9H2,2-4H3/p+1.
What are the key properties of 2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 236.23 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 175231665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).