2-hydroxyethyl(trimethyl)azanium;1-phosphonooxybutan-2-yl prop-2-enoate

C12H27NO7P+ — CID 174737984

IUPAC2-hydroxyethyl(trimethyl)azanium;1-phosphonooxybutan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)COP(=O)(O)O.C[N+](C)(C)CCO
InChIInChI=1S/C7H13O6P.C5H14NO/c1-3-6(13-7(8)4-2)5-12-14(9,10)11;1-6(2,3)4-5-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11);7H,4-5H2,1-3H3/q;+1
InChIKeyCNIPVXXKPCFROY-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.29
Rot. Bonds8

About 2-hydroxyethyl(trimethyl)azanium;1-phosphonooxybutan-2-yl prop-2-enoate

2-hydroxyethyl(trimethyl)azanium;1-phosphonooxybutan-2-yl prop-2-enoate (PubChem CID 174737984) has the molecular formula C12H27NO7P+ and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;1-phosphonooxybutan-2-yl prop-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;1-phosphonooxybutan-2-yl prop-2-enoate
PubChem CID174737984
Molecular FormulaC12H27NO7P+
Molecular Weight328.32 g/mol
Exact Mass328.15
IUPAC Name2-hydroxyethyl(trimethyl)azanium;1-phosphonooxybutan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)COP(=O)(O)O.C[N+](C)(C)CCO
InChIInChI=1S/C7H13O6P.C5H14NO/c1-3-6(13-7(8)4-2)5-12-14(9,10)11;1-6(2,3)4-5-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11);7H,4-5H2,1-3H3/q;+1
InChIKeyCNIPVXXKPCFROY-UHFFFAOYSA-N
XLogP0.29
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.29
H-Bond Donors ≤ 53
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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Related Compounds

2,3-dihydroxypropyl dihydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 87187110
1-[hydroxy(2-prop-2-enoyloxypentoxy)phosphoryl]oxypentan-2-yl prop-2-enoate
CID 164851657
(1-phenyl-3-phosphonooxypropan-2-yl) prop-2-enoate
CID 67195781
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate;2-hydroxyethyl(trimethyl)azanium
CID 87935618
1-dimethylsilyloxybutan-2-yl prop-2-enoate
CID 173371383
7-hydroxyoctan-3-yl prop-2-enoate
CID 88696843
formyl prop-2-enoate;2-hydroxyethyl(trimethyl)azanium;iodide
CID 174772231
[5-(hydroxymethyl)-5-methylheptan-3-yl] prop-2-enoate
CID 89117261
(3-ethyl-3-phosphonooxypentan-2-yl) prop-2-enoate
CID 170161205
2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 87338155
ethyl dihydrogen phosphate;trimethyl-[2-(2-prop-2-enoyloxyethoxy)ethyl]azanium
CID 175228586
[(2R)-3-hexadecanoyloxy-2-prop-2-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778752

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;1-phosphonooxybutan-2-yl prop-2-enoate?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;1-phosphonooxybutan-2-yl prop-2-enoate (CID 174737984) is 2-hydroxyethyl(trimethyl)azanium;1-phosphonooxybutan-2-yl prop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;1-phosphonooxybutan-2-yl prop-2-enoate?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;1-phosphonooxybutan-2-yl prop-2-enoate is C=CC(=O)OC(CC)COP(=O)(O)O.C[N+](C)(C)CCO.
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;1-phosphonooxybutan-2-yl prop-2-enoate?
The InChIKey is CNIPVXXKPCFROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O6P.C5H14NO/c1-3-6(13-7(8)4-2)5-12-14(9,10)11;1-6(2,3)4-5-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11);7H,4-5H2,1-3H3/q;+1.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;1-phosphonooxybutan-2-yl prop-2-enoate?
2-hydroxyethyl(trimethyl)azanium;1-phosphonooxybutan-2-yl prop-2-enoate has a molecular weight of 328.32 g/mol, XLogP of 0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;1-phosphonooxybutan-2-yl prop-2-enoate is sourced from PubChem (CID 174737984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).