2-[hydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphoryl]oxyethyl-trimethylazanium

C12H25NO5P+ — CID 175314160

IUPAC2-[hydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphoryl]oxyethyl-trimethylazanium
SMILESC=C(C)C(=O)OC(C)CP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C12H24NO5P/c1-10(2)12(14)18-11(3)9-19(15,16)17-8-7-13(4,5)6/h11H,1,7-9H2,2-6H3/p+1
InChIKeyWWUSDJOCCUDHNP-UHFFFAOYSA-O
MW294.31 g/mol
LogP1.40
Rot. Bonds8

About 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 175314160) has the molecular formula C12H25NO5P+ and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphoryl]oxyethyl-trimethylazanium
PubChem CID175314160
Molecular FormulaC12H25NO5P+
Molecular Weight294.31 g/mol
Exact Mass294.15
IUPAC Name2-[hydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphoryl]oxyethyl-trimethylazanium
SMILESC=C(C)C(=O)OC(C)CP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C12H24NO5P/c1-10(2)12(14)18-11(3)9-19(15,16)17-8-7-13(4,5)6/h11H,1,7-9H2,2-6H3/p+1
InChIKeyWWUSDJOCCUDHNP-UHFFFAOYSA-O
XLogP1.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)propylphosphonic acid
CID 19789204
2-[hydroxy-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]propyl]phosphoryl]oxyethyl-trimethylazanium
CID 175135780
2-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium
CID 135125532
2-[hydroxy(2-methylprop-2-enoyloxymethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 59319478
2-hydroxyethyl(trimethyl)azanium;1-phosphonooxyethyl 2-methylprop-2-enoate
CID 175472908
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
2-(2-methylprop-2-enoyloxy)ethyl-[2-(trimethylazaniumyl)ethoxy]phosphinate
CID 168739596
2-[hydroxy-(2-methylprop-2-enoylamino)phosphoryl]oxyethyl-trimethylazanium
CID 146219697
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
trihydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphanium
CID 154142538
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium
CID 147748302
butyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate
CID 174822784

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphoryl]oxyethyl-trimethylazanium (CID 175314160) is 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphoryl]oxyethyl-trimethylazanium is C=C(C)C(=O)OC(C)CP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is WWUSDJOCCUDHNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H24NO5P/c1-10(2)12(14)18-11(3)9-19(15,16)17-8-7-13(4,5)6/h11H,1,7-9H2,2-6H3/p+1.
What are the key properties of 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 294.31 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 175314160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).