2-[4-[(6-ethoxy-6-oxohexyl)carbamoyl]phenoxy]ethyl-triethylazanium bromide

C23H39BrN2O4 — CID 23657562

IUPAC2-[4-[(6-ethoxy-6-oxohexyl)carbamoyl]phenoxy]ethyl-triethylazanium bromide
SMILESCCOC(=O)CCCCCNC(=O)c1ccc(OCC[N+](CC)(CC)CC)cc1.[Br-]
InChIInChI=1S/C23H38N2O4.BrH/c1-5-25(6-2,7-3)18-19-29-21-15-13-20(14-16-21)23(27)24-17-11-9-10-12-22(26)28-8-4;/h13-16H,5-12,17-19H2,1-4H3;1H
InChIKeyNWIDGFZDLZDYSY-UHFFFAOYSA-N
MW487.48 g/mol
LogP0.80
Rot. Bonds15

About 2-[4-[(6-ethoxy-6-oxohexyl)carbamoyl]phenoxy]ethyl-triethylazanium bromide

2-[4-[(6-ethoxy-6-oxohexyl)carbamoyl]phenoxy]ethyl-triethylazanium bromide (PubChem CID 23657562) has the molecular formula C23H39BrN2O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is 2-[4-[(6-ethoxy-6-oxohexyl)carbamoyl]phenoxy]ethyl-triethylazanium bromide.

Molecular Properties

Compound Name2-[4-[(6-ethoxy-6-oxohexyl)carbamoyl]phenoxy]ethyl-triethylazanium bromide
PubChem CID23657562
Molecular FormulaC23H39BrN2O4
Molecular Weight487.48 g/mol
Exact Mass486.21
IUPAC Name2-[4-[(6-ethoxy-6-oxohexyl)carbamoyl]phenoxy]ethyl-triethylazanium bromide
SMILESCCOC(=O)CCCCCNC(=O)c1ccc(OCC[N+](CC)(CC)CC)cc1.[Br-]
InChIInChI=1S/C23H38N2O4.BrH/c1-5-25(6-2,7-3)18-19-29-21-15-13-20(14-16-21)23(27)24-17-11-9-10-12-22(26)28-8-4;/h13-16H,5-12,17-19H2,1-4H3;1H
InChIKeyNWIDGFZDLZDYSY-UHFFFAOYSA-N
XLogP0.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 50.80
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[2-(2-bromoethoxy)-5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium
CID 23655132
ethyl 6-[(4-hydroxybenzoyl)amino]hexanoate
CID 23657410
4-butoxy-N-hexadecylbenzamide
CID 4936106
4-amino-N-[5-(4-aminophenoxy)pentyl]benzamide
CID 3026991
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222
2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide
CID 10369846
N-decyl-4-ethoxybenzamide
CID 4123784
N-butyl-4-propoxybenzamide
CID 17142951
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-ethoxy-6-oxohexyl)carbamoyl]phenoxy]ethyl-triethylazanium bromide?
The IUPAC name of 2-[4-[(6-ethoxy-6-oxohexyl)carbamoyl]phenoxy]ethyl-triethylazanium bromide (CID 23657562) is 2-[4-[(6-ethoxy-6-oxohexyl)carbamoyl]phenoxy]ethyl-triethylazanium bromide.
What is the SMILES notation for 2-[4-[(6-ethoxy-6-oxohexyl)carbamoyl]phenoxy]ethyl-triethylazanium bromide?
The canonical SMILES for 2-[4-[(6-ethoxy-6-oxohexyl)carbamoyl]phenoxy]ethyl-triethylazanium bromide is CCOC(=O)CCCCCNC(=O)c1ccc(OCC[N+](CC)(CC)CC)cc1.[Br-].
What is the InChIKey of 2-[4-[(6-ethoxy-6-oxohexyl)carbamoyl]phenoxy]ethyl-triethylazanium bromide?
The InChIKey is NWIDGFZDLZDYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4.BrH/c1-5-25(6-2,7-3)18-19-29-21-15-13-20(14-16-21)23(27)24-17-11-9-10-12-22(26)28-8-4;/h13-16H,5-12,17-19H2,1-4H3;1H.
What are the key properties of 2-[4-[(6-ethoxy-6-oxohexyl)carbamoyl]phenoxy]ethyl-triethylazanium bromide?
2-[4-[(6-ethoxy-6-oxohexyl)carbamoyl]phenoxy]ethyl-triethylazanium bromide has a molecular weight of 487.48 g/mol, XLogP of 0.80, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-ethoxy-6-oxohexyl)carbamoyl]phenoxy]ethyl-triethylazanium bromide is sourced from PubChem (CID 23657562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).