trimethyl-(3-oxo-2-phosphonooxyhex-4-enyl)azanium

C9H19NO5P+ — CID 160796745

IUPACtrimethyl-(3-oxo-2-phosphonooxyhex-4-enyl)azanium
SMILESCC=CC(=O)C(C[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C9H18NO5P/c1-5-6-8(11)9(7-10(2,3)4)15-16(12,13)14/h5-6,9H,7H2,1-4H3,(H-,12,13,14)/p+1
InChIKeySCNULXUJZDZFJG-UHFFFAOYSA-O
MW252.23 g/mol
LogP0.32
Rot. Bonds6

About trimethyl-(3-oxo-2-phosphonooxyhex-4-enyl)azanium

trimethyl-(3-oxo-2-phosphonooxyhex-4-enyl)azanium (PubChem CID 160796745) has the molecular formula C9H19NO5P+ and a molecular weight of 252.23 g/mol. Its IUPAC name is trimethyl-(3-oxo-2-phosphonooxyhex-4-enyl)azanium.

Molecular Properties

Compound Nametrimethyl-(3-oxo-2-phosphonooxyhex-4-enyl)azanium
PubChem CID160796745
Molecular FormulaC9H19NO5P+
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Nametrimethyl-(3-oxo-2-phosphonooxyhex-4-enyl)azanium
SMILESCC=CC(=O)C(C[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C9H18NO5P/c1-5-6-8(11)9(7-10(2,3)4)15-16(12,13)14/h5-6,9H,7H2,1-4H3,(H-,12,13,14)/p+1
InChIKeySCNULXUJZDZFJG-UHFFFAOYSA-O
XLogP0.32
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[chloro(dimethyl)silyl]-2-phosphonooxyethyl]-trimethylazanium
CID 88636837
2-phosphonooxypent-3-enoic acid
CID 154398520
[(4E,6E,8E,10E)-5,9-dimethyl-3-oxo-2-phosphonooxy-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenyl]-trimethylazanium
CID 19070748
(2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride
CID 173117652
(3-amino-4-oxohept-5-enyl)-trimethylazanium
CID 173346717
trimethyl(2-phosphonooxyoctyl)azanium
CID 87551003
[(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium
CID 87403884
acetyl-(2-hydroxy-1-phosphonooxyethyl)-dimethylazanium chloride
CID 141225769
3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid
CID 87534689
4-methyl-2-phosphonooxypentanoic acid
CID 123780215
trimethyl-[2-(5-methyl-2-propan-2-ylphenyl)-2-phosphonooxyethyl]azanium
CID 18978191
trimethyl-(3-oxo-2-prop-2-enoyloxypent-4-enyl)azanium chloride
CID 174666156

Frequently Asked Questions

What is the IUPAC name of trimethyl-(3-oxo-2-phosphonooxyhex-4-enyl)azanium?
The IUPAC name of trimethyl-(3-oxo-2-phosphonooxyhex-4-enyl)azanium (CID 160796745) is trimethyl-(3-oxo-2-phosphonooxyhex-4-enyl)azanium.
What is the SMILES notation for trimethyl-(3-oxo-2-phosphonooxyhex-4-enyl)azanium?
The canonical SMILES for trimethyl-(3-oxo-2-phosphonooxyhex-4-enyl)azanium is CC=CC(=O)C(C[N+](C)(C)C)OP(=O)(O)O.
What is the InChIKey of trimethyl-(3-oxo-2-phosphonooxyhex-4-enyl)azanium?
The InChIKey is SCNULXUJZDZFJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18NO5P/c1-5-6-8(11)9(7-10(2,3)4)15-16(12,13)14/h5-6,9H,7H2,1-4H3,(H-,12,13,14)/p+1.
What are the key properties of trimethyl-(3-oxo-2-phosphonooxyhex-4-enyl)azanium?
trimethyl-(3-oxo-2-phosphonooxyhex-4-enyl)azanium has a molecular weight of 252.23 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(3-oxo-2-phosphonooxyhex-4-enyl)azanium is sourced from PubChem (CID 160796745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).