diethyl-methyl-[2-[4-[(2-pentan-3-yloxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide

C26H37BrN2O4 — CID 3039959

IUPACdiethyl-methyl-[2-[4-[(2-pentan-3-yloxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide
SMILESCCC(CC)Oc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.[Br-]
InChIInChI=1S/C26H36N2O4.BrH/c1-6-22(7-2)32-24-13-11-10-12-23(24)25(29)27-21-16-14-20(15-17-21)26(30)31-19-18-28(5,8-3)9-4;/h10-17,22H,6-9,18-19H2,1-5H3;1H
InChIKeyOHZDCXFTEKCMSX-UHFFFAOYSA-N
MW521.50 g/mol
LogP2.15
Rot. Bonds12

About diethyl-methyl-[2-[4-[(2-pentan-3-yloxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide

diethyl-methyl-[2-[4-[(2-pentan-3-yloxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide (PubChem CID 3039959) has the molecular formula C26H37BrN2O4 and a molecular weight of 521.50 g/mol. Its IUPAC name is diethyl-methyl-[2-[4-[(2-pentan-3-yloxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide.

Molecular Properties

Compound Namediethyl-methyl-[2-[4-[(2-pentan-3-yloxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide
PubChem CID3039959
Molecular FormulaC26H37BrN2O4
Molecular Weight521.50 g/mol
Exact Mass520.19
IUPAC Namediethyl-methyl-[2-[4-[(2-pentan-3-yloxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide
SMILESCCC(CC)Oc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.[Br-]
InChIInChI=1S/C26H36N2O4.BrH/c1-6-22(7-2)32-24-13-11-10-12-23(24)25(29)27-21-16-14-20(15-17-21)26(30)31-19-18-28(5,8-3)9-4;/h10-17,22H,6-9,18-19H2,1-5H3;1H
InChIKeyOHZDCXFTEKCMSX-UHFFFAOYSA-N
XLogP2.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[[2-(2,2,4,4-tetramethylpentoxy)benzoyl]amino]benzoyl]oxyethyl]azanium;methanol
CID 154676521
ethyl 4-[(2-propan-2-yloxybenzoyl)amino]benzoate
CID 17045515
2-[4-[(2,3-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol
CID 154676468
ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium
CID 169437973
propyl 4-[(2-ethoxybenzoyl)amino]benzoate
CID 4565616
diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide
CID 154676619
diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium
CID 154676566
diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
CID 154676643
diethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
CID 154676452

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-[4-[(2-pentan-3-yloxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide?
The IUPAC name of diethyl-methyl-[2-[4-[(2-pentan-3-yloxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide (CID 3039959) is diethyl-methyl-[2-[4-[(2-pentan-3-yloxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide.
What is the SMILES notation for diethyl-methyl-[2-[4-[(2-pentan-3-yloxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide?
The canonical SMILES for diethyl-methyl-[2-[4-[(2-pentan-3-yloxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide is CCC(CC)Oc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.[Br-].
What is the InChIKey of diethyl-methyl-[2-[4-[(2-pentan-3-yloxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide?
The InChIKey is OHZDCXFTEKCMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4.BrH/c1-6-22(7-2)32-24-13-11-10-12-23(24)25(29)27-21-16-14-20(15-17-21)26(30)31-19-18-28(5,8-3)9-4;/h10-17,22H,6-9,18-19H2,1-5H3;1H.
What are the key properties of diethyl-methyl-[2-[4-[(2-pentan-3-yloxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide?
diethyl-methyl-[2-[4-[(2-pentan-3-yloxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide has a molecular weight of 521.50 g/mol, XLogP of 2.15, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-[4-[(2-pentan-3-yloxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide is sourced from PubChem (CID 3039959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).