trimethyl-[2-[oxo-[4-(prop-2-enoylamino)butyl]phosphaniumyl]oxyethyl]azanium

C12H25N2O3P+2 — CID 138678108

IUPACtrimethyl-[2-[oxo-[4-(prop-2-enoylamino)butyl]phosphaniumyl]oxyethyl]azanium
SMILESC=CC(=O)NCCCC[P+](=O)OCC[N+](C)(C)C
InChIInChI=1S/C12H24N2O3P/c1-5-12(15)13-8-6-7-11-18(16)17-10-9-14(2,3)4/h5H,1,6-11H2,2-4H3/q+1/p+1
InChIKeyUENDCYMGDBUGRC-UHFFFAOYSA-O
MW276.32 g/mol
LogP1.53
Rot. Bonds10

About trimethyl-[2-[oxo-[4-(prop-2-enoylamino)butyl]phosphaniumyl]oxyethyl]azanium

trimethyl-[2-[oxo-[4-(prop-2-enoylamino)butyl]phosphaniumyl]oxyethyl]azanium (PubChem CID 138678108) has the molecular formula C12H25N2O3P+2 and a molecular weight of 276.32 g/mol. Its IUPAC name is trimethyl-[2-[oxo-[4-(prop-2-enoylamino)butyl]phosphaniumyl]oxyethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[oxo-[4-(prop-2-enoylamino)butyl]phosphaniumyl]oxyethyl]azanium
PubChem CID138678108
Molecular FormulaC12H25N2O3P+2
Molecular Weight276.32 g/mol
Exact Mass276.16
IUPAC Nametrimethyl-[2-[oxo-[4-(prop-2-enoylamino)butyl]phosphaniumyl]oxyethyl]azanium
SMILESC=CC(=O)NCCCC[P+](=O)OCC[N+](C)(C)C
InChIInChI=1S/C12H24N2O3P/c1-5-12(15)13-8-6-7-11-18(16)17-10-9-14(2,3)4/h5H,1,6-11H2,2-4H3/q+1/p+1
InChIKeyUENDCYMGDBUGRC-UHFFFAOYSA-O
XLogP1.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride
CID 158028847
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
2-[dodecyl(oxo)phosphaniumyl]oxyethyl-trimethylazanium
CID 20977395
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N-propan-2-ylprop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride
CID 175371989
N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide
CID 58402359
N-(4-propan-2-yloxybutyl)prop-2-enamide
CID 59532945
N-heptadecylprop-2-enamide
CID 20727742
N-[3-[4-[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
CID 11522493
6-(prop-2-enoylamino)hexyl 2-methylpropanoate
CID 59532953
3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium
CID 118143398
2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium
CID 172678447

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[oxo-[4-(prop-2-enoylamino)butyl]phosphaniumyl]oxyethyl]azanium?
The IUPAC name of trimethyl-[2-[oxo-[4-(prop-2-enoylamino)butyl]phosphaniumyl]oxyethyl]azanium (CID 138678108) is trimethyl-[2-[oxo-[4-(prop-2-enoylamino)butyl]phosphaniumyl]oxyethyl]azanium.
What is the SMILES notation for trimethyl-[2-[oxo-[4-(prop-2-enoylamino)butyl]phosphaniumyl]oxyethyl]azanium?
The canonical SMILES for trimethyl-[2-[oxo-[4-(prop-2-enoylamino)butyl]phosphaniumyl]oxyethyl]azanium is C=CC(=O)NCCCC[P+](=O)OCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[2-[oxo-[4-(prop-2-enoylamino)butyl]phosphaniumyl]oxyethyl]azanium?
The InChIKey is UENDCYMGDBUGRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H24N2O3P/c1-5-12(15)13-8-6-7-11-18(16)17-10-9-14(2,3)4/h5H,1,6-11H2,2-4H3/q+1/p+1.
What are the key properties of trimethyl-[2-[oxo-[4-(prop-2-enoylamino)butyl]phosphaniumyl]oxyethyl]azanium?
trimethyl-[2-[oxo-[4-(prop-2-enoylamino)butyl]phosphaniumyl]oxyethyl]azanium has a molecular weight of 276.32 g/mol, XLogP of 1.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[oxo-[4-(prop-2-enoylamino)butyl]phosphaniumyl]oxyethyl]azanium is sourced from PubChem (CID 138678108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).