triethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium

C28H42N2O2+2 — CID 90476113

IUPACtriethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium
SMILESCC[N+](CC)(CC)CC(=O)c1ccc(-c2ccc(C(=O)C[N+](CC)(CC)CC)cc2)cc1
InChIInChI=1S/C28H42N2O2/c1-7-29(8-2,9-3)21-27(31)25-17-13-23(14-18-25)24-15-19-26(20-16-24)28(32)22-30(10-4,11-5)12-6/h13-20H,7-12,21-22H2,1-6H3/q+2
InChIKeyGAYDRQYRMVTGBT-UHFFFAOYSA-N
MW438.66 g/mol
LogP5.47
Rot. Bonds13

About triethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium

triethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium (PubChem CID 90476113) has the molecular formula C28H42N2O2+2 and a molecular weight of 438.66 g/mol. Its IUPAC name is triethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium.

Molecular Properties

Compound Nametriethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium
PubChem CID90476113
Molecular FormulaC28H42N2O2+2
Molecular Weight438.66 g/mol
Exact Mass438.32
IUPAC Nametriethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium
SMILESCC[N+](CC)(CC)CC(=O)c1ccc(-c2ccc(C(=O)C[N+](CC)(CC)CC)cc2)cc1
InChIInChI=1S/C28H42N2O2/c1-7-29(8-2,9-3)21-27(31)25-17-13-23(14-18-25)24-15-19-26(20-16-24)28(32)22-30(10-4,11-5)12-6/h13-20H,7-12,21-22H2,1-6H3/q+2
InChIKeyGAYDRQYRMVTGBT-UHFFFAOYSA-N
XLogP5.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

triethyl-[2-(4-fluorophenyl)-2-oxoethyl]azanium
CID 19862916
[2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide
CID 3055970
2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
CID 3055969
2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
CID 3055977
1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one
CID 123680970
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
[2-(4-chlorophenyl)-2-oxoethyl]-diethyl-(3-phenylprop-2-ynyl)azanium bromide
CID 146050956
[2-[4-[4-(2-dimethylsulfonioacetyl)phenyl]phenyl]-2-oxoethyl]-dimethylsulfanium
CID 3251030
1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one
CID 139662703
1-[4-(4-propylphenyl)phenyl]propan-1-one
CID 63424296
1,3-dioxan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
CID 3078972
1-[4-(4-acetylphenyl)phenyl]pentan-1-one
CID 10989623

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium?
The IUPAC name of triethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium (CID 90476113) is triethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium.
What is the SMILES notation for triethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium?
The canonical SMILES for triethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium is CC[N+](CC)(CC)CC(=O)c1ccc(-c2ccc(C(=O)C[N+](CC)(CC)CC)cc2)cc1.
What is the InChIKey of triethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium?
The InChIKey is GAYDRQYRMVTGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O2/c1-7-29(8-2,9-3)21-27(31)25-17-13-23(14-18-25)24-15-19-26(20-16-24)28(32)22-30(10-4,11-5)12-6/h13-20H,7-12,21-22H2,1-6H3/q+2.
What are the key properties of triethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium?
triethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium has a molecular weight of 438.66 g/mol, XLogP of 5.47, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium is sourced from PubChem (CID 90476113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).