ethyl dihydrogen phosphate;trimethyl-[2-(2-prop-2-enoyloxyethoxy)ethyl]azanium

C12H27NO7P+ — CID 175228586

IUPACethyl dihydrogen phosphate;trimethyl-[2-(2-prop-2-enoyloxyethoxy)ethyl]azanium
SMILESC=CC(=O)OCCOCC[N+](C)(C)C.CCOP(=O)(O)O
InChIInChI=1S/C10H20NO3.C2H7O4P/c1-5-10(12)14-9-8-13-7-6-11(2,3)4;1-2-6-7(3,4)5/h5H,1,6-9H2,2-4H3;2H2,1H3,(H2,3,4,5)/q+1;
InChIKeyGYGOBUORQFSRIQ-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.55
Rot. Bonds9

About ethyl dihydrogen phosphate;trimethyl-[2-(2-prop-2-enoyloxyethoxy)ethyl]azanium

ethyl dihydrogen phosphate;trimethyl-[2-(2-prop-2-enoyloxyethoxy)ethyl]azanium (PubChem CID 175228586) has the molecular formula C12H27NO7P+ and a molecular weight of 328.32 g/mol. Its IUPAC name is ethyl dihydrogen phosphate;trimethyl-[2-(2-prop-2-enoyloxyethoxy)ethyl]azanium.

Molecular Properties

Compound Nameethyl dihydrogen phosphate;trimethyl-[2-(2-prop-2-enoyloxyethoxy)ethyl]azanium
PubChem CID175228586
Molecular FormulaC12H27NO7P+
Molecular Weight328.32 g/mol
Exact Mass328.15
IUPAC Nameethyl dihydrogen phosphate;trimethyl-[2-(2-prop-2-enoyloxyethoxy)ethyl]azanium
SMILESC=CC(=O)OCCOCC[N+](C)(C)C.CCOP(=O)(O)O
InChIInChI=1S/C10H20NO3.C2H7O4P/c1-5-10(12)14-9-8-13-7-6-11(2,3)4;1-2-6-7(3,4)5/h5H,1,6-9H2,2-4H3;2H2,1H3,(H2,3,4,5)/q+1;
InChIKeyGYGOBUORQFSRIQ-UHFFFAOYSA-N
XLogP0.55
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-prop-2-enoyloxyethoxy)ethoxy]propyl]phosphoryl]oxyethyl-trimethylazanium
CID 175135780
2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87337635
ethyl dihydrogen phosphate;methyl prop-2-enoate
CID 158276127
sulfuric acid;trimethyl(2-prop-2-enoyloxyethyl)azanium
CID 87436586
sodium 2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl hydrogen phosphate
CID 172740430
trimethyl-[2-(2-prop-2-enoyloxyethoxyphosphanyloxy)ethyl]azanium
CID 16686360
2-[ethoxy(methoxy)phosphoryl]oxyethyl prop-2-enoate
CID 175376147
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl prop-2-enoate
CID 135130326
2-[2-[2-[2-[2-[2-[2,2-bis[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 173016029
2-[hydroxy-[1-(2-methoxyethoxy)-3-prop-2-enoyloxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 59153667
azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate
CID 172833896
trimethyl(8-prop-2-enoyloxyoctyl)azanium
CID 10060306

Frequently Asked Questions

What is the IUPAC name of ethyl dihydrogen phosphate;trimethyl-[2-(2-prop-2-enoyloxyethoxy)ethyl]azanium?
The IUPAC name of ethyl dihydrogen phosphate;trimethyl-[2-(2-prop-2-enoyloxyethoxy)ethyl]azanium (CID 175228586) is ethyl dihydrogen phosphate;trimethyl-[2-(2-prop-2-enoyloxyethoxy)ethyl]azanium.
What is the SMILES notation for ethyl dihydrogen phosphate;trimethyl-[2-(2-prop-2-enoyloxyethoxy)ethyl]azanium?
The canonical SMILES for ethyl dihydrogen phosphate;trimethyl-[2-(2-prop-2-enoyloxyethoxy)ethyl]azanium is C=CC(=O)OCCOCC[N+](C)(C)C.CCOP(=O)(O)O.
What is the InChIKey of ethyl dihydrogen phosphate;trimethyl-[2-(2-prop-2-enoyloxyethoxy)ethyl]azanium?
The InChIKey is GYGOBUORQFSRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO3.C2H7O4P/c1-5-10(12)14-9-8-13-7-6-11(2,3)4;1-2-6-7(3,4)5/h5H,1,6-9H2,2-4H3;2H2,1H3,(H2,3,4,5)/q+1;.
What are the key properties of ethyl dihydrogen phosphate;trimethyl-[2-(2-prop-2-enoyloxyethoxy)ethyl]azanium?
ethyl dihydrogen phosphate;trimethyl-[2-(2-prop-2-enoyloxyethoxy)ethyl]azanium has a molecular weight of 328.32 g/mol, XLogP of 0.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl dihydrogen phosphate;trimethyl-[2-(2-prop-2-enoyloxyethoxy)ethyl]azanium is sourced from PubChem (CID 175228586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).