[(E)-but-1-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C9H20NO4P — CID 11673127

IUPAC[(E)-but-1-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC/C=C/OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C9H20NO4P/c1-5-6-8-13-15(11,12)14-9-7-10(2,3)4/h6,8H,5,7,9H2,1-4H3/b8-6+
InChIKeyQUFKFWACJBTSLB-SOFGYWHQSA-N
MW237.24 g/mol
LogP1.12
Rot. Bonds7

About [(E)-but-1-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-but-1-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 11673127) has the molecular formula C9H20NO4P and a molecular weight of 237.24 g/mol. Its IUPAC name is [(E)-but-1-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(E)-but-1-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID11673127
Molecular FormulaC9H20NO4P
Molecular Weight237.24 g/mol
Exact Mass237.11
IUPAC Name[(E)-but-1-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC/C=C/OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C9H20NO4P/c1-5-6-8-13-15(11,12)14-9-7-10(2,3)4/h6,8H,5,7,9H2,1-4H3/b8-6+
InChIKeyQUFKFWACJBTSLB-SOFGYWHQSA-N
XLogP1.12
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358
prop-2-enyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11535902
methyl 2-(trimethylazaniumyl)ethyl phosphate;molecular iodine
CID 159899690
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride
CID 171699407
2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 58922621
(3-docosa-4,7,10,13,16,19-hexaenoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 72732764
2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate
CID 90410935
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239

Frequently Asked Questions

What is the IUPAC name of [(E)-but-1-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(E)-but-1-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 11673127) is [(E)-but-1-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(E)-but-1-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(E)-but-1-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/OP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(E)-but-1-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is QUFKFWACJBTSLB-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H20NO4P/c1-5-6-8-13-15(11,12)14-9-7-10(2,3)4/h6,8H,5,7,9H2,1-4H3/b8-6+.
What are the key properties of [(E)-but-1-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(E)-but-1-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 237.24 g/mol, XLogP of 1.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-1-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 11673127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).