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

C9H19NO6P+ — CID 135125532

IUPAC2-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESC=C(C)C(=O)OOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C9H18NO6P/c1-8(2)9(11)15-16-17(12,13)14-7-6-10(3,4)5/h1,6-7H2,2-5H3/p+1
InChIKeyAGNHNWIIOPEJMJ-UHFFFAOYSA-O
MW268.23 g/mol
LogP0.86
Rot. Bonds7

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

2-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 135125532) has the molecular formula C9H19NO6P+ and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID135125532
Molecular FormulaC9H19NO6P+
Molecular Weight268.23 g/mol
Exact Mass268.09
IUPAC Name2-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESC=C(C)C(=O)OOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C9H18NO6P/c1-8(2)9(11)15-16-17(12,13)14-7-6-10(3,4)5/h1,6-7H2,2-5H3/p+1
InChIKeyAGNHNWIIOPEJMJ-UHFFFAOYSA-O
XLogP0.86
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-enoyloxymethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 59319478
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
butyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate
CID 174822784
2-(2-methylprop-2-enoyloxy)ethyl-[2-(trimethylazaniumyl)ethoxy]phosphinate
CID 168739596
2-[hydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphoryl]oxyethyl-trimethylazanium
CID 175314160
2-[hydroxy-(2-methylprop-2-enoylamino)phosphoryl]oxyethyl-trimethylazanium
CID 146219697
2-[hydroxy(2-methoxyethoxy)phosphoryl]oxyethyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 89310948
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
ethane;2-[hydroxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693850
2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 175214536
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy-methoxyphosphoryl]oxyethyl-trimethylazanium
CID 147748302
2-[bis[2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethoxy]phosphoryloxy]ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 139511941

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium (CID 135125532) is 2-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium is C=C(C)C(=O)OOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is AGNHNWIIOPEJMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18NO6P/c1-8(2)9(11)15-16-17(12,13)14-7-6-10(3,4)5/h1,6-7H2,2-5H3/p+1.
What are the key properties of 2-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 268.23 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 135125532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).