[(E)-4-(dibenzylazaniumyl)but-2-enyl]-dimethyl-phenacylazanium

C28H34N2O+2 — CID 7040371

IUPAC[(E)-4-(dibenzylazaniumyl)but-2-enyl]-dimethyl-phenacylazanium
SMILESC[N+](C)(C/C=C/C[NH+](Cc1ccccc1)Cc1ccccc1)CC(=O)c1ccccc1
InChIInChI=1S/C28H33N2O/c1-30(2,24-28(31)27-18-10-5-11-19-27)21-13-12-20-29(22-25-14-6-3-7-15-25)23-26-16-8-4-9-17-26/h3-19H,20-24H2,1-2H3/q+1/p+1/b13-12+
InChIKeyIEDDOCHEAJQBNX-OUKQBFOZSA-O
MW414.59 g/mol
LogP3.79
Rot. Bonds11

About [(E)-4-(dibenzylazaniumyl)but-2-enyl]-dimethyl-phenacylazanium

[(E)-4-(dibenzylazaniumyl)but-2-enyl]-dimethyl-phenacylazanium (PubChem CID 7040371) has the molecular formula C28H34N2O+2 and a molecular weight of 414.59 g/mol. Its IUPAC name is [(E)-4-(dibenzylazaniumyl)but-2-enyl]-dimethyl-phenacylazanium.

Molecular Properties

Compound Name[(E)-4-(dibenzylazaniumyl)but-2-enyl]-dimethyl-phenacylazanium
PubChem CID7040371
Molecular FormulaC28H34N2O+2
Molecular Weight414.59 g/mol
Exact Mass414.27
IUPAC Name[(E)-4-(dibenzylazaniumyl)but-2-enyl]-dimethyl-phenacylazanium
SMILESC[N+](C)(C/C=C/C[NH+](Cc1ccccc1)Cc1ccccc1)CC(=O)c1ccccc1
InChIInChI=1S/C28H33N2O/c1-30(2,24-28(31)27-18-10-5-11-19-27)21-13-12-20-29(22-25-14-6-3-7-15-25)23-26-16-8-4-9-17-26/h3-19H,20-24H2,1-2H3/q+1/p+1/b13-12+
InChIKeyIEDDOCHEAJQBNX-OUKQBFOZSA-O
XLogP3.79
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trimethyl(phenacyl)azanium chloride
CID 10443212
2,3-dibromopropyl-dimethyl-phenacylazanium
CID 3110664
3,3-dimethyl-1-phenylpent-4-en-1-one
CID 14397690
benzyl-bis(prop-2-enyl)azanium
CID 40521371
(E)-1-phenylhex-3-ene-1,5-dione
CID 15568424
benzyl-ethyl-[(E)-3-phenylprop-2-enyl]azanium
CID 7320153
dimethyl-phenacyl-[(1S)-1-phenylethyl]azanium
CID 13104172
1-phenyl(111C)propan-1-one
CID 11159350
(2R)-2-deuterio-1,2-diphenylethanone
CID 138962790
erbium;1-phenylbutane-1,3-dione
CID 175058632
2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium
CID 11336833
1-phenyl-2-(1,2,4-triazol-4-yl)ethanone
CID 15459293

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(dibenzylazaniumyl)but-2-enyl]-dimethyl-phenacylazanium?
The IUPAC name of [(E)-4-(dibenzylazaniumyl)but-2-enyl]-dimethyl-phenacylazanium (CID 7040371) is [(E)-4-(dibenzylazaniumyl)but-2-enyl]-dimethyl-phenacylazanium.
What is the SMILES notation for [(E)-4-(dibenzylazaniumyl)but-2-enyl]-dimethyl-phenacylazanium?
The canonical SMILES for [(E)-4-(dibenzylazaniumyl)but-2-enyl]-dimethyl-phenacylazanium is C[N+](C)(C/C=C/C[NH+](Cc1ccccc1)Cc1ccccc1)CC(=O)c1ccccc1.
What is the InChIKey of [(E)-4-(dibenzylazaniumyl)but-2-enyl]-dimethyl-phenacylazanium?
The InChIKey is IEDDOCHEAJQBNX-OUKQBFOZSA-O. The full InChI is InChI=1S/C28H33N2O/c1-30(2,24-28(31)27-18-10-5-11-19-27)21-13-12-20-29(22-25-14-6-3-7-15-25)23-26-16-8-4-9-17-26/h3-19H,20-24H2,1-2H3/q+1/p+1/b13-12+.
What are the key properties of [(E)-4-(dibenzylazaniumyl)but-2-enyl]-dimethyl-phenacylazanium?
[(E)-4-(dibenzylazaniumyl)but-2-enyl]-dimethyl-phenacylazanium has a molecular weight of 414.59 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(dibenzylazaniumyl)but-2-enyl]-dimethyl-phenacylazanium is sourced from PubChem (CID 7040371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).