2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium

C34H46N2O4+2 — CID 3055969

IUPAC2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
SMILESCCOCC[N+](C)(C)CC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)C[N+](C)(C)CCOCC)cc3)cc2)cc1
InChIInChI=1S/C34H46N2O4/c1-7-39-23-21-35(3,4)25-33(37)31-17-13-29(14-18-31)27-9-11-28(12-10-27)30-15-19-32(20-16-30)34(38)26-36(5,6)22-24-40-8-2/h9-20H,7-8,21-26H2,1-6H3/q+2
InChIKeyAEFRHFMMYFAWIE-UHFFFAOYSA-N
MW546.75 g/mol
LogP5.61
Rot. Bonds16

About 2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium

2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium (PubChem CID 3055969) has the molecular formula C34H46N2O4+2 and a molecular weight of 546.75 g/mol. Its IUPAC name is 2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium.

Molecular Properties

Compound Name2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
PubChem CID3055969
Molecular FormulaC34H46N2O4+2
Molecular Weight546.75 g/mol
Exact Mass546.34
IUPAC Name2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
SMILESCCOCC[N+](C)(C)CC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)C[N+](C)(C)CCOCC)cc3)cc2)cc1
InChIInChI=1S/C34H46N2O4/c1-7-39-23-21-35(3,4)25-33(37)31-17-13-29(14-18-31)27-9-11-28(12-10-27)30-15-19-32(20-16-30)34(38)26-36(5,6)22-24-40-8-2/h9-20H,7-8,21-26H2,1-6H3/q+2
InChIKeyAEFRHFMMYFAWIE-UHFFFAOYSA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide
CID 3055970
2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
CID 3055977
triethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium
CID 90476113
1,3-dioxan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
CID 3078972
bis(2-ethoxyethyl)-dimethylazanium bromide
CID 167445593
1-(4-chlorophenyl)-3-ethoxypropan-1-one
CID 115601476
3-ethoxy-1-pyridin-4-ylpropan-1-one
CID 114997236
3-ethoxy-1-(4-ethylphenyl)propan-1-one
CID 115601483
bis[2-(2-ethoxyethoxy)ethyl]-dimethylazanium
CID 87738148
2-ethoxyethyl 4-phenylbenzenecarboperoxoate
CID 173267525
1-[4-(4-ethoxyphenyl)phenyl]-3-methoxypropan-1-one
CID 82053444
4-ethoxy-1-(4-ethylphenyl)butan-1-one
CID 105085940

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium?
The IUPAC name of 2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium (CID 3055969) is 2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium.
What is the SMILES notation for 2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium?
The canonical SMILES for 2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium is CCOCC[N+](C)(C)CC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)C[N+](C)(C)CCOCC)cc3)cc2)cc1.
What is the InChIKey of 2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium?
The InChIKey is AEFRHFMMYFAWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O4/c1-7-39-23-21-35(3,4)25-33(37)31-17-13-29(14-18-31)27-9-11-28(12-10-27)30-15-19-32(20-16-30)34(38)26-36(5,6)22-24-40-8-2/h9-20H,7-8,21-26H2,1-6H3/q+2.
What are the key properties of 2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium?
2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium has a molecular weight of 546.75 g/mol, XLogP of 5.61, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 3055969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).