diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide

C39H63BrN2O4 — CID 154676619

IUPACdiethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide
SMILESCCCCCCCCCCC[N+](CC)(CC)CCOC(=O)c1ccc(NC(=O)c2ccccc2OCCCCCCCC)cc1.[Br-]
InChIInChI=1S/C39H62N2O4.BrH/c1-5-9-11-13-15-16-17-18-22-30-41(7-3,8-4)31-33-45-39(43)34-26-28-35(29-27-34)40-38(42)36-24-20-21-25-37(36)44-32-23-19-14-12-10-6-2;/h20-21,24-29H,5-19,22-23,30-33H2,1-4H3;1H
InChIKeyXTFGJYXGPDTLJN-UHFFFAOYSA-N
MW703.85 g/mol
LogP7.23
Rot. Bonds26

About diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide

diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide (PubChem CID 154676619) has the molecular formula C39H63BrN2O4 and a molecular weight of 703.85 g/mol. Its IUPAC name is diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide.

Molecular Properties

Compound Namediethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide
PubChem CID154676619
Molecular FormulaC39H63BrN2O4
Molecular Weight703.85 g/mol
Exact Mass702.40
IUPAC Namediethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide
SMILESCCCCCCCCCCC[N+](CC)(CC)CCOC(=O)c1ccc(NC(=O)c2ccccc2OCCCCCCCC)cc1.[Br-]
InChIInChI=1S/C39H62N2O4.BrH/c1-5-9-11-13-15-16-17-18-22-30-41(7-3,8-4)31-33-45-39(43)34-26-28-35(29-27-34)40-38(42)36-24-20-21-25-37(36)44-32-23-19-14-12-10-6-2;/h20-21,24-29H,5-19,22-23,30-33H2,1-4H3;1H
InChIKeyXTFGJYXGPDTLJN-UHFFFAOYSA-N
XLogP7.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 57.23
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

diethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
CID 154676452
diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
CID 154676643
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
cyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium
CID 154676476
diethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol
CID 154676632
ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium
CID 169437973
diethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid
CID 154676599
(2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite
CID 154676601
methyl 4-[(2-pentoxybenzoyl)amino]benzoate
CID 4946584
diethyl-[2-[[4-[(2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium
CID 154676624

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide?
The IUPAC name of diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide (CID 154676619) is diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide.
What is the SMILES notation for diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide?
The canonical SMILES for diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide is CCCCCCCCCCC[N+](CC)(CC)CCOC(=O)c1ccc(NC(=O)c2ccccc2OCCCCCCCC)cc1.[Br-].
What is the InChIKey of diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide?
The InChIKey is XTFGJYXGPDTLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62N2O4.BrH/c1-5-9-11-13-15-16-17-18-22-30-41(7-3,8-4)31-33-45-39(43)34-26-28-35(29-27-34)40-38(42)36-24-20-21-25-37(36)44-32-23-19-14-12-10-6-2;/h20-21,24-29H,5-19,22-23,30-33H2,1-4H3;1H.
What are the key properties of diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide?
diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide has a molecular weight of 703.85 g/mol, XLogP of 7.23, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide is sourced from PubChem (CID 154676619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).