4-oxobutyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium

C13H25NO4P+ — CID 118177803

IUPAC4-oxobutyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CCCC=O)CCCP(=O)(O)O
InChIInChI=1S/C13H24NO4P/c1-3-8-14(9-4-2,10-5-6-12-15)11-7-13-19(16,17)18/h3-4,12H,1-2,5-11,13H2,(H-,16,17,18)/p+1
InChIKeyWTWBBATZYXSJOU-UHFFFAOYSA-O
MW290.32 g/mol
LogP1.72
Rot. Bonds12

About 4-oxobutyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium

4-oxobutyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium (PubChem CID 118177803) has the molecular formula C13H25NO4P+ and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-oxobutyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium.

Molecular Properties

Compound Name4-oxobutyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium
PubChem CID118177803
Molecular FormulaC13H25NO4P+
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Name4-oxobutyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CCCC=O)CCCP(=O)(O)O
InChIInChI=1S/C13H24NO4P/c1-3-8-14(9-4-2,10-5-6-12-15)11-7-13-19(16,17)18/h3-4,12H,1-2,5-11,13H2,(H-,16,17,18)/p+1
InChIKeyWTWBBATZYXSJOU-UHFFFAOYSA-O
XLogP1.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(3-carboxypropyl)-bis(prop-2-enyl)azanium
CID 57213889
bis(3-carboxypropyl)-bis(prop-2-enyl)azanium chloride
CID 88647511
tris(prop-2-enyl)-[3-[tris(prop-2-enyl)azaniumyl]propyl]azanium dichloride
CID 139884692
2-oxoethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
CID 118099895
dimethyl-(6-oxohexyl)-prop-2-enylazanium
CID 169160145
dihydrogen phosphate;triethyl(prop-2-enyl)azanium
CID 173387708
bis(prop-2-enyl)-di(undecyl)azanium
CID 101038500
5-phosphonopentylphosphonic acid
CID 2773804
butanedial;phosphoric acid
CID 138592016
sulfane;tetrakis(prop-2-enyl)azanium
CID 174809251
tridec-12-enal
CID 57284057
henicos-20-enal
CID 14559831

Frequently Asked Questions

What is the IUPAC name of 4-oxobutyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium?
The IUPAC name of 4-oxobutyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium (CID 118177803) is 4-oxobutyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium.
What is the SMILES notation for 4-oxobutyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium?
The canonical SMILES for 4-oxobutyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium is C=CC[N+](CC=C)(CCCC=O)CCCP(=O)(O)O.
What is the InChIKey of 4-oxobutyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium?
The InChIKey is WTWBBATZYXSJOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24NO4P/c1-3-8-14(9-4-2,10-5-6-12-15)11-7-13-19(16,17)18/h3-4,12H,1-2,5-11,13H2,(H-,16,17,18)/p+1.
What are the key properties of 4-oxobutyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium?
4-oxobutyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium has a molecular weight of 290.32 g/mol, XLogP of 1.72, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxobutyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium is sourced from PubChem (CID 118177803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).