(2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite

C36H48BrF2N2O5+ — CID 154676601

IUPAC(2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](CC)(CC)Cc2cccc(F)c2F)cc1.COBr
InChIInChI=1S/C35H44F2N2O4.CH3BrO/c1-4-7-8-9-10-13-24-42-32-18-12-11-16-30(32)34(40)38-29-21-19-27(20-22-29)35(41)43-25-23-39(5-2,6-3)26-28-15-14-17-31(36)33(28)37;1-3-2/h11-12,14-22H,4-10,13,23-26H2,1-3H3;1H3/p+1
InChIKeyBRLVYXAMTZKPKJ-UHFFFAOYSA-O
MW706.69 g/mol
LogP9.11
Rot. Bonds18

About (2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite

(2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite (PubChem CID 154676601) has the molecular formula C36H48BrF2N2O5+ and a molecular weight of 706.69 g/mol. Its IUPAC name is (2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite.

Molecular Properties

Compound Name(2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite
PubChem CID154676601
Molecular FormulaC36H48BrF2N2O5+
Molecular Weight706.69 g/mol
Exact Mass705.27
IUPAC Name(2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](CC)(CC)Cc2cccc(F)c2F)cc1.COBr
InChIInChI=1S/C35H44F2N2O4.CH3BrO/c1-4-7-8-9-10-13-24-42-32-18-12-11-16-30(32)34(40)38-29-21-19-27(20-22-29)35(41)43-25-23-39(5-2,6-3)26-28-15-14-17-31(36)33(28)37;1-3-2/h11-12,14-22H,4-10,13,23-26H2,1-3H3;1H3/p+1
InChIKeyBRLVYXAMTZKPKJ-UHFFFAOYSA-O
XLogP9.11
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.69
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[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
diethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid
CID 154676599
methyl 4-[(2-pentoxybenzoyl)amino]benzoate
CID 4946584
ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium
CID 169437973
diethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide
CID 154676379
2-[4-[(2,3-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol
CID 154676468

Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite?
The IUPAC name of (2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite (CID 154676601) is (2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite.
What is the SMILES notation for (2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite?
The canonical SMILES for (2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite is CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](CC)(CC)Cc2cccc(F)c2F)cc1.COBr.
What is the InChIKey of (2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite?
The InChIKey is BRLVYXAMTZKPKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H44F2N2O4.CH3BrO/c1-4-7-8-9-10-13-24-42-32-18-12-11-16-30(32)34(40)38-29-21-19-27(20-22-29)35(41)43-25-23-39(5-2,6-3)26-28-15-14-17-31(36)33(28)37;1-3-2/h11-12,14-22H,4-10,13,23-26H2,1-3H3;1H3/p+1.
What are the key properties of (2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite?
(2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite has a molecular weight of 706.69 g/mol, XLogP of 9.11, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite is sourced from PubChem (CID 154676601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).