trimethyl-[(E)-3-oxo-5-phenylpent-4-enyl]azanium iodide

C14H20INO — CID 12842155

IUPACtrimethyl-[(E)-3-oxo-5-phenylpent-4-enyl]azanium iodide
SMILESC[N+](C)(C)CCC(=O)/C=C/c1ccccc1.[I-]
InChIInChI=1S/C14H20NO.HI/c1-15(2,3)12-11-14(16)10-9-13-7-5-4-6-8-13;/h4-10H,11-12H2,1-3H3;1H/q+1;/p-1/b10-9+;
InChIKeyZBIPNFMVXSHNGX-RRABGKBLSA-M
MW345.22 g/mol
LogP-0.63
Rot. Bonds5

About trimethyl-[(E)-3-oxo-5-phenylpent-4-enyl]azanium iodide

trimethyl-[(E)-3-oxo-5-phenylpent-4-enyl]azanium iodide (PubChem CID 12842155) has the molecular formula C14H20INO and a molecular weight of 345.22 g/mol. Its IUPAC name is trimethyl-[(E)-3-oxo-5-phenylpent-4-enyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[(E)-3-oxo-5-phenylpent-4-enyl]azanium iodide
PubChem CID12842155
Molecular FormulaC14H20INO
Molecular Weight345.22 g/mol
Exact Mass345.06
IUPAC Nametrimethyl-[(E)-3-oxo-5-phenylpent-4-enyl]azanium iodide
SMILESC[N+](C)(C)CCC(=O)/C=C/c1ccccc1.[I-]
InChIInChI=1S/C14H20NO.HI/c1-15(2,3)12-11-14(16)10-9-13-7-5-4-6-8-13;/h4-10H,11-12H2,1-3H3;1H/q+1;/p-1/b10-9+;
InChIKeyZBIPNFMVXSHNGX-RRABGKBLSA-M
XLogP-0.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[(E)-3-oxo-5-phenylpent-4-enyl]azanium iodide?
The IUPAC name of trimethyl-[(E)-3-oxo-5-phenylpent-4-enyl]azanium iodide (CID 12842155) is trimethyl-[(E)-3-oxo-5-phenylpent-4-enyl]azanium iodide.
What is the SMILES notation for trimethyl-[(E)-3-oxo-5-phenylpent-4-enyl]azanium iodide?
The canonical SMILES for trimethyl-[(E)-3-oxo-5-phenylpent-4-enyl]azanium iodide is C[N+](C)(C)CCC(=O)/C=C/c1ccccc1.[I-].
What is the InChIKey of trimethyl-[(E)-3-oxo-5-phenylpent-4-enyl]azanium iodide?
The InChIKey is ZBIPNFMVXSHNGX-RRABGKBLSA-M. The full InChI is InChI=1S/C14H20NO.HI/c1-15(2,3)12-11-14(16)10-9-13-7-5-4-6-8-13;/h4-10H,11-12H2,1-3H3;1H/q+1;/p-1/b10-9+;.
What are the key properties of trimethyl-[(E)-3-oxo-5-phenylpent-4-enyl]azanium iodide?
trimethyl-[(E)-3-oxo-5-phenylpent-4-enyl]azanium iodide has a molecular weight of 345.22 g/mol, XLogP of -0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(E)-3-oxo-5-phenylpent-4-enyl]azanium iodide is sourced from PubChem (CID 12842155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).