diethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid

C35H47BrN3O7+ — CID 154676599

IUPACdiethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](CC)(CC)Cc2ccc([N+](=O)[O-])cc2)cc1.OBr
InChIInChI=1S/C35H45N3O6.BrHO/c1-4-7-8-9-10-13-25-43-33-15-12-11-14-32(33)34(39)36-30-20-18-29(19-21-30)35(40)44-26-24-38(5-2,6-3)27-28-16-22-31(23-17-28)37(41)42;1-2/h11-12,14-23H,4-10,13,24-27H2,1-3H3;2H/p+1
InChIKeyPQWAEWYAYLYWHI-UHFFFAOYSA-O
MW701.68 g/mol
LogP8.09
Rot. Bonds19

About diethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid

diethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid (PubChem CID 154676599) has the molecular formula C35H47BrN3O7+ and a molecular weight of 701.68 g/mol. Its IUPAC name is diethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid.

Molecular Properties

Compound Namediethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid
PubChem CID154676599
Molecular FormulaC35H47BrN3O7+
Molecular Weight701.68 g/mol
Exact Mass700.26
IUPAC Namediethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](CC)(CC)Cc2ccc([N+](=O)[O-])cc2)cc1.OBr
InChIInChI=1S/C35H45N3O6.BrHO/c1-4-7-8-9-10-13-25-43-33-15-12-11-14-32(33)34(39)36-30-20-18-29(19-21-30)35(40)44-26-24-38(5-2,6-3)27-28-16-22-31(23-17-28)37(41)42;1-2/h11-12,14-23H,4-10,13,24-27H2,1-3H3;2H/p+1
InChIKeyPQWAEWYAYLYWHI-UHFFFAOYSA-O
XLogP8.09
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.68
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze diethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid with MolForge

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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-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide
CID 154676619
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-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methane;bromide
CID 159004391
(2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite
CID 154676601
ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium
CID 169437973
diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium
CID 154676566
methyl 4-[(2-pentoxybenzoyl)amino]benzoate
CID 4946584
5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide
CID 17343379

Frequently Asked Questions

What is the IUPAC name of diethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid?
The IUPAC name of diethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid (CID 154676599) is diethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid.
What is the SMILES notation for diethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid?
The canonical SMILES for diethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid is CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](CC)(CC)Cc2ccc([N+](=O)[O-])cc2)cc1.OBr.
What is the InChIKey of diethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid?
The InChIKey is PQWAEWYAYLYWHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H45N3O6.BrHO/c1-4-7-8-9-10-13-25-43-33-15-12-11-14-32(33)34(39)36-30-20-18-29(19-21-30)35(40)44-26-24-38(5-2,6-3)27-28-16-22-31(23-17-28)37(41)42;1-2/h11-12,14-23H,4-10,13,24-27H2,1-3H3;2H/p+1.
What are the key properties of diethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid?
diethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid has a molecular weight of 701.68 g/mol, XLogP of 8.09, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid is sourced from PubChem (CID 154676599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).