2-[hydroxy-(2-methylprop-2-enoylamino)phosphoryl]oxyethyl-trimethylazanium

C9H20N2O4P+ — CID 146219697

IUPAC2-[hydroxy-(2-methylprop-2-enoylamino)phosphoryl]oxyethyl-trimethylazanium
SMILESC=C(C)C(=O)NP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C9H19N2O4P/c1-8(2)9(12)10-16(13,14)15-7-6-11(3,4)5/h1,6-7H2,2-5H3,(H-,10,12,13,14)/p+1
InChIKeyJVVMRAHOYXULCF-UHFFFAOYSA-O
MW251.24 g/mol
LogP0.50
Rot. Bonds6

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

2-[hydroxy-(2-methylprop-2-enoylamino)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 146219697) has the molecular formula C9H20N2O4P+ and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[hydroxy-(2-methylprop-2-enoylamino)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-(2-methylprop-2-enoylamino)phosphoryl]oxyethyl-trimethylazanium
PubChem CID146219697
Molecular FormulaC9H20N2O4P+
Molecular Weight251.24 g/mol
Exact Mass251.12
IUPAC Name2-[hydroxy-(2-methylprop-2-enoylamino)phosphoryl]oxyethyl-trimethylazanium
SMILESC=C(C)C(=O)NP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C9H19N2O4P/c1-8(2)9(12)10-16(13,14)15-7-6-11(3,4)5/h1,6-7H2,2-5H3,(H-,10,12,13,14)/p+1
InChIKeyJVVMRAHOYXULCF-UHFFFAOYSA-O
XLogP0.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium
CID 135125532
2-[hydroxy(2-methylprop-2-enoyloxymethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 59319478
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
2-[hydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphoryl]oxyethyl-trimethylazanium
CID 175314160
2-(2-methylprop-2-enoyloxy)ethyl-[2-(trimethylazaniumyl)ethoxy]phosphinate
CID 168739596
trimethyl(2-phosphonooxyethyl)azanium;chloride;hydrochloride
CID 87786144
N-acetyl-propoxyphosphonamidic acid
CID 146414969
calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium
CID 174453960
2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate
CID 90410935
ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium
CID 87302200
2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium
CID 87501398
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-methylprop-2-enoylamino)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-(2-methylprop-2-enoylamino)phosphoryl]oxyethyl-trimethylazanium (CID 146219697) is 2-[hydroxy-(2-methylprop-2-enoylamino)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-(2-methylprop-2-enoylamino)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-(2-methylprop-2-enoylamino)phosphoryl]oxyethyl-trimethylazanium is C=C(C)C(=O)NP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-(2-methylprop-2-enoylamino)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is JVVMRAHOYXULCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19N2O4P/c1-8(2)9(12)10-16(13,14)15-7-6-11(3,4)5/h1,6-7H2,2-5H3,(H-,10,12,13,14)/p+1.
What are the key properties of 2-[hydroxy-(2-methylprop-2-enoylamino)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-(2-methylprop-2-enoylamino)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 251.24 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(2-methylprop-2-enoylamino)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 146219697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).