2-[2-fluoroethoxy(hydroxy)phosphoryl]oxyethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

C12H24FNO6P+ — CID 161272786

IUPAC2-[2-fluoroethoxy(hydroxy)phosphoryl]oxyethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)CCOP(=O)(O)OCCF
InChIInChI=1S/C12H23FNO6P/c1-11(2)12(15)18-9-6-14(3,4)7-10-20-21(16,17)19-8-5-13/h1,5-10H2,2-4H3/p+1
InChIKeyLQIVHMVYPQTTRG-UHFFFAOYSA-O
MW328.30 g/mol
LogP1.29
Rot. Bonds11

About 2-[2-fluoroethoxy(hydroxy)phosphoryl]oxyethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

2-[2-fluoroethoxy(hydroxy)phosphoryl]oxyethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (PubChem CID 161272786) has the molecular formula C12H24FNO6P+ and a molecular weight of 328.30 g/mol. Its IUPAC name is 2-[2-fluoroethoxy(hydroxy)phosphoryl]oxyethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Name2-[2-fluoroethoxy(hydroxy)phosphoryl]oxyethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
PubChem CID161272786
Molecular FormulaC12H24FNO6P+
Molecular Weight328.30 g/mol
Exact Mass328.13
IUPAC Name2-[2-fluoroethoxy(hydroxy)phosphoryl]oxyethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)CCOP(=O)(O)OCCF
InChIInChI=1S/C12H23FNO6P/c1-11(2)12(15)18-9-6-14(3,4)7-10-20-21(16,17)19-8-5-13/h1,5-10H2,2-4H3/p+1
InChIKeyLQIVHMVYPQTTRG-UHFFFAOYSA-O
XLogP1.29
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[2-fluoroethoxy(hydroxy)phosphoryl]oxyethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of 2-[2-fluoroethoxy(hydroxy)phosphoryl]oxyethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (CID 161272786) is 2-[2-fluoroethoxy(hydroxy)phosphoryl]oxyethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for 2-[2-fluoroethoxy(hydroxy)phosphoryl]oxyethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for 2-[2-fluoroethoxy(hydroxy)phosphoryl]oxyethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is C=C(C)C(=O)OCC[N+](C)(C)CCOP(=O)(O)OCCF.
What is the InChIKey of 2-[2-fluoroethoxy(hydroxy)phosphoryl]oxyethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is LQIVHMVYPQTTRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23FNO6P/c1-11(2)12(15)18-9-6-14(3,4)7-10-20-21(16,17)19-8-5-13/h1,5-10H2,2-4H3/p+1.
What are the key properties of 2-[2-fluoroethoxy(hydroxy)phosphoryl]oxyethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
2-[2-fluoroethoxy(hydroxy)phosphoryl]oxyethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 328.30 g/mol, XLogP of 1.29, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoroethoxy(hydroxy)phosphoryl]oxyethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 161272786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).