2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide

C29H41BrN2O5 — CID 3039981

IUPAC2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+]2(C)CCOCC2)cc1.[Br-]
InChIInChI=1S/C29H40N2O5.BrH/c1-3-4-5-6-7-10-20-35-27-12-9-8-11-26(27)28(32)30-25-15-13-24(14-16-25)29(33)36-23-19-31(2)17-21-34-22-18-31;/h8-9,11-16H,3-7,10,17-23H2,1-2H3;1H
InChIKeyHXGCJZGOMZVWTH-UHFFFAOYSA-N
MW577.56 g/mol
LogP2.32
Rot. Bonds14

About 2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide

2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide (PubChem CID 3039981) has the molecular formula C29H41BrN2O5 and a molecular weight of 577.56 g/mol. Its IUPAC name is 2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide.

Molecular Properties

Compound Name2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide
PubChem CID3039981
Molecular FormulaC29H41BrN2O5
Molecular Weight577.56 g/mol
Exact Mass576.22
IUPAC Name2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+]2(C)CCOCC2)cc1.[Br-]
InChIInChI=1S/C29H40N2O5.BrH/c1-3-4-5-6-7-10-20-35-27-12-9-8-11-26(27)28(32)30-25-15-13-24(14-16-25)29(33)36-23-19-31(2)17-21-34-22-18-31;/h8-9,11-16H,3-7,10,17-23H2,1-2H3;1H
InChIKeyHXGCJZGOMZVWTH-UHFFFAOYSA-N
XLogP2.32
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.56
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide 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-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate
CID 154676533
diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methane;bromide
CID 159004391
diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium
CID 154676358
diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide
CID 154676619
diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol
CID 154676436
methyl 4-[(2-pentoxybenzoyl)amino]benzoate
CID 4946584
diethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
CID 154676452
diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
CID 154676643
N-[4-[(1-ethyl-1-methylpiperidin-1-ium-4-yl)carbamoyl]phenyl]-2-octoxybenzamide
CID 154676447
2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642652
cyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium
CID 154676476
ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate
CID 4942508

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide?
The IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide (CID 3039981) is 2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide.
What is the SMILES notation for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide?
The canonical SMILES for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide is CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+]2(C)CCOCC2)cc1.[Br-].
What is the InChIKey of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide?
The InChIKey is HXGCJZGOMZVWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O5.BrH/c1-3-4-5-6-7-10-20-35-27-12-9-8-11-26(27)28(32)30-25-15-13-24(14-16-25)29(33)36-23-19-31(2)17-21-34-22-18-31;/h8-9,11-16H,3-7,10,17-23H2,1-2H3;1H.
What are the key properties of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide?
2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide has a molecular weight of 577.56 g/mol, XLogP of 2.32, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate bromide is sourced from PubChem (CID 3039981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).