2-[4-but-2-enoyloxybutoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium

C13H26NO5P+2 — CID 174446270

IUPAC2-[4-but-2-enoyloxybutoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium
SMILESCC=CC(=O)OCCCCO[P+](=O)OCC[N+](C)(C)C
InChIInChI=1S/C13H26NO5P/c1-5-8-13(15)17-10-6-7-11-18-20(16)19-12-9-14(2,3)4/h5,8H,6-7,9-12H2,1-4H3/q+2
InChIKeyQQXQECJGGZMLGO-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.28
Rot. Bonds11

About 2-[4-but-2-enoyloxybutoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium

2-[4-but-2-enoyloxybutoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium (PubChem CID 174446270) has the molecular formula C13H26NO5P+2 and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[4-but-2-enoyloxybutoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-but-2-enoyloxybutoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium
PubChem CID174446270
Molecular FormulaC13H26NO5P+2
Molecular Weight307.33 g/mol
Exact Mass307.15
IUPAC Name2-[4-but-2-enoyloxybutoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium
SMILESCC=CC(=O)OCCCCO[P+](=O)OCC[N+](C)(C)C
InChIInChI=1S/C13H26NO5P/c1-5-8-13(15)17-10-6-7-11-18-20(16)19-12-9-14(2,3)4/h5,8H,6-7,9-12H2,1-4H3/q+2
InChIKeyQQXQECJGGZMLGO-UHFFFAOYSA-N
XLogP2.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
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

trimethyl-[2-[oxo-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxyethyl]azanium
CID 135354704
2-[hexoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium
CID 174865096
5-(4-but-2-enoyloxybutoxy)-5-oxopentanoic acid
CID 160682470
dodecyl (E)-but-2-enoate
CID 5462914
3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate
CID 21253649
3-but-2-enoyloxypropylphosphonous acid
CID 151118739
4-hydroxypentyl (E)-but-2-enoate
CID 88654107
3-but-2-enoyloxypropyl-(2-hydroxycyclohexyl)-dimethylazanium
CID 141239686
acetyloxy-(6-but-2-enoyloxyhexyl)-oxophosphanium
CID 174870402
calcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride
CID 174879871
4-trifluorosilylbutyl but-2-enoate
CID 174106149
[2-[2-but-2-enoyloxyethyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium
CID 164969367

Frequently Asked Questions

What is the IUPAC name of 2-[4-but-2-enoyloxybutoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[4-but-2-enoyloxybutoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium (CID 174446270) is 2-[4-but-2-enoyloxybutoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[4-but-2-enoyloxybutoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[4-but-2-enoyloxybutoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium is CC=CC(=O)OCCCCO[P+](=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[4-but-2-enoyloxybutoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium?
The InChIKey is QQXQECJGGZMLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO5P/c1-5-8-13(15)17-10-6-7-11-18-20(16)19-12-9-14(2,3)4/h5,8H,6-7,9-12H2,1-4H3/q+2.
What are the key properties of 2-[4-but-2-enoyloxybutoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium?
2-[4-but-2-enoyloxybutoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium has a molecular weight of 307.33 g/mol, XLogP of 2.28, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-but-2-enoyloxybutoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 174446270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).