dihydrogen phosphate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

C9H20NO6P — CID 18504361

IUPACdihydrogen phosphate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)C.O=P([O-])(O)O
InChIInChI=1S/C9H18NO2.H3O4P/c1-8(2)9(11)12-7-6-10(3,4)5;1-5(2,3)4/h1,6-7H2,2-5H3;(H3,1,2,3,4)/q+1;/p-1
InChIKeyBJGJFFZVBATLNO-UHFFFAOYSA-M
MW269.23 g/mol
LogP-0.75
Rot. Bonds4

About dihydrogen phosphate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

dihydrogen phosphate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (PubChem CID 18504361) has the molecular formula C9H20NO6P and a molecular weight of 269.23 g/mol. Its IUPAC name is dihydrogen phosphate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Namedihydrogen phosphate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
PubChem CID18504361
Molecular FormulaC9H20NO6P
Molecular Weight269.23 g/mol
Exact Mass269.10
IUPAC Namedihydrogen phosphate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)C.O=P([O-])(O)O
InChIInChI=1S/C9H18NO2.H3O4P/c1-8(2)9(11)12-7-6-10(3,4)5;1-5(2,3)4/h1,6-7H2,2-5H3;(H3,1,2,3,4)/q+1;/p-1
InChIKeyBJGJFFZVBATLNO-UHFFFAOYSA-M
XLogP-0.75
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of dihydrogen phosphate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of dihydrogen phosphate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (CID 18504361) is dihydrogen phosphate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for dihydrogen phosphate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for dihydrogen phosphate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is C=C(C)C(=O)OCC[N+](C)(C)C.O=P([O-])(O)O.
What is the InChIKey of dihydrogen phosphate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is BJGJFFZVBATLNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO2.H3O4P/c1-8(2)9(11)12-7-6-10(3,4)5;1-5(2,3)4/h1,6-7H2,2-5H3;(H3,1,2,3,4)/q+1;/p-1.
What are the key properties of dihydrogen phosphate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
dihydrogen phosphate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 269.23 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydrogen phosphate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 18504361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).