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

C29H43BrN2O4 — CID 3039967

IUPACdiethyl-methyl-[2-[4-[(3-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide
SMILESCCCCCCCCOc1cccc(C(=O)Nc2ccc(C(=O)OCC[N+](C)(CC)CC)cc2)c1.[Br-]
InChIInChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-12-21-34-27-15-13-14-25(23-27)28(32)30-26-18-16-24(17-19-26)29(33)35-22-20-31(4,6-2)7-3;/h13-19,23H,5-12,20-22H2,1-4H3;1H
InChIKeyZZATYNDEHVCYEL-UHFFFAOYSA-N
MW563.58 g/mol
LogP3.33
Rot. Bonds16

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

diethyl-methyl-[2-[4-[(3-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide (PubChem CID 3039967) has the molecular formula C29H43BrN2O4 and a molecular weight of 563.58 g/mol. Its IUPAC name is diethyl-methyl-[2-[4-[(3-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide.

Molecular Properties

Compound Namediethyl-methyl-[2-[4-[(3-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide
PubChem CID3039967
Molecular FormulaC29H43BrN2O4
Molecular Weight563.58 g/mol
Exact Mass562.24
IUPAC Namediethyl-methyl-[2-[4-[(3-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide
SMILESCCCCCCCCOc1cccc(C(=O)Nc2ccc(C(=O)OCC[N+](C)(CC)CC)cc2)c1.[Br-]
InChIInChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-12-21-34-27-15-13-14-25(23-27)28(32)30-26-18-16-24(17-19-26)29(33)35-22-20-31(4,6-2)7-3;/h13-19,23H,5-12,20-22H2,1-4H3;1H
InChIKeyZZATYNDEHVCYEL-UHFFFAOYSA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.58
LogP ≤ 53.33
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-[4-[(3,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol
CID 154676388
3-butoxy-N-(4-heptoxyphenyl)benzamide
CID 4956588
2-[4-[(2,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol
CID 154676541
diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methane;bromide
CID 159004391
diethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide
CID 154676379
diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium
CID 154676358
diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol
CID 154676436
2-[4-[(2,3-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol
CID 154676468
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
propyl 4-[[3-(2-ethoxyethoxy)benzoyl]amino]benzoate
CID 17139559
methyl 4-[(3-propoxybenzoyl)amino]benzoate
CID 2293242
3-butoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958264

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-[4-[(3-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide?
The IUPAC name of diethyl-methyl-[2-[4-[(3-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide (CID 3039967) is diethyl-methyl-[2-[4-[(3-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide.
What is the SMILES notation for diethyl-methyl-[2-[4-[(3-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide?
The canonical SMILES for diethyl-methyl-[2-[4-[(3-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide is CCCCCCCCOc1cccc(C(=O)Nc2ccc(C(=O)OCC[N+](C)(CC)CC)cc2)c1.[Br-].
What is the InChIKey of diethyl-methyl-[2-[4-[(3-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide?
The InChIKey is ZZATYNDEHVCYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-12-21-34-27-15-13-14-25(23-27)28(32)30-26-18-16-24(17-19-26)29(33)35-22-20-31(4,6-2)7-3;/h13-19,23H,5-12,20-22H2,1-4H3;1H.
What are the key properties of diethyl-methyl-[2-[4-[(3-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide?
diethyl-methyl-[2-[4-[(3-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide has a molecular weight of 563.58 g/mol, XLogP of 3.33, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-[4-[(3-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide is sourced from PubChem (CID 3039967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).