diethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide

C29H42BrFN2O4 — CID 154676379

IUPACdiethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide
SMILESCCCCCCCCOc1c(F)cccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.[Br-]
InChIInChI=1S/C29H41FN2O4.BrH/c1-5-8-9-10-11-12-21-35-27-25(14-13-15-26(27)30)28(33)31-24-18-16-23(17-19-24)29(34)36-22-20-32(4,6-2)7-3;/h13-19H,5-12,20-22H2,1-4H3;1H
InChIKeyWVYGHPQJOFZGHW-UHFFFAOYSA-N
MW581.57 g/mol
LogP3.46
Rot. Bonds16

About diethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide

diethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide (PubChem CID 154676379) has the molecular formula C29H42BrFN2O4 and a molecular weight of 581.57 g/mol. Its IUPAC name is diethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide.

Molecular Properties

Compound Namediethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide
PubChem CID154676379
Molecular FormulaC29H42BrFN2O4
Molecular Weight581.57 g/mol
Exact Mass580.23
IUPAC Namediethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide
SMILESCCCCCCCCOc1c(F)cccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.[Br-]
InChIInChI=1S/C29H41FN2O4.BrH/c1-5-8-9-10-11-12-21-35-27-25(14-13-15-26(27)30)28(33)31-24-18-16-23(17-19-24)29(34)36-22-20-32(4,6-2)7-3;/h13-19H,5-12,20-22H2,1-4H3;1H
InChIKeyWVYGHPQJOFZGHW-UHFFFAOYSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.57
LogP ≤ 53.46
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'}

Analyze diethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium 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-[4-[(2,3-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol
CID 154676468
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-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol
CID 154676436
diethyl-methyl-[2-[4-[(3-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide
CID 3039967
2-[4-[(3,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol
CID 154676388
diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium
CID 154676566
pentyl 4-(naphthalene-1-carbonylamino)benzoate
CID 19203532
2-[4-[(2,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol
CID 154676541
diethyl-[2-[3-fluoro-4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium
CID 154676401
ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium
CID 169437973
diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide
CID 154676619

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide?
The IUPAC name of diethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide (CID 154676379) is diethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide.
What is the SMILES notation for diethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide?
The canonical SMILES for diethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide is CCCCCCCCOc1c(F)cccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.[Br-].
What is the InChIKey of diethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide?
The InChIKey is WVYGHPQJOFZGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN2O4.BrH/c1-5-8-9-10-11-12-21-35-27-25(14-13-15-26(27)30)28(33)31-24-18-16-23(17-19-24)29(34)36-22-20-32(4,6-2)7-3;/h13-19H,5-12,20-22H2,1-4H3;1H.
What are the key properties of diethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide?
diethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide has a molecular weight of 581.57 g/mol, XLogP of 3.46, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide is sourced from PubChem (CID 154676379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).