diethyl-[2-[3-fluoro-4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium

C29H42FN2O4+ — CID 154676401

IUPACdiethyl-[2-[3-fluoro-4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1F
InChIInChI=1S/C29H41FN2O4/c1-5-8-9-10-11-14-20-35-27-16-13-12-15-24(27)28(33)31-26-18-17-23(22-25(26)30)29(34)36-21-19-32(4,6-2)7-3/h12-13,15-18,22H,5-11,14,19-21H2,1-4H3/p+1
InChIKeyAYFXWHQLKHJNTN-UHFFFAOYSA-O
MW501.66 g/mol
LogP6.46
Rot. Bonds16

About diethyl-[2-[3-fluoro-4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium

diethyl-[2-[3-fluoro-4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium (PubChem CID 154676401) has the molecular formula C29H42FN2O4+ and a molecular weight of 501.66 g/mol. Its IUPAC name is diethyl-[2-[3-fluoro-4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium.

Molecular Properties

Compound Namediethyl-[2-[3-fluoro-4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium
PubChem CID154676401
Molecular FormulaC29H42FN2O4+
Molecular Weight501.66 g/mol
Exact Mass501.31
IUPAC Namediethyl-[2-[3-fluoro-4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1F
InChIInChI=1S/C29H41FN2O4/c1-5-8-9-10-11-14-20-35-27-16-13-12-15-24(27)28(33)31-26-18-17-23(22-25(26)30)29(34)36-21-19-32(4,6-2)7-3/h12-13,15-18,22H,5-11,14,19-21H2,1-4H3/p+1
InChIKeyAYFXWHQLKHJNTN-UHFFFAOYSA-O
XLogP6.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 56.46
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-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-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methane;bromide
CID 159004391
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
2-[4-[(2,3-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol
CID 154676468
diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium
CID 154676514
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-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide
CID 154676379
diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide
CID 154676619
2-[4-[(2,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol
CID 154676541

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[3-fluoro-4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium?
The IUPAC name of diethyl-[2-[3-fluoro-4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium (CID 154676401) is diethyl-[2-[3-fluoro-4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium.
What is the SMILES notation for diethyl-[2-[3-fluoro-4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium?
The canonical SMILES for diethyl-[2-[3-fluoro-4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium is CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1F.
What is the InChIKey of diethyl-[2-[3-fluoro-4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium?
The InChIKey is AYFXWHQLKHJNTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H41FN2O4/c1-5-8-9-10-11-14-20-35-27-16-13-12-15-24(27)28(33)31-26-18-17-23(22-25(26)30)29(34)36-21-19-32(4,6-2)7-3/h12-13,15-18,22H,5-11,14,19-21H2,1-4H3/p+1.
What are the key properties of diethyl-[2-[3-fluoro-4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium?
diethyl-[2-[3-fluoro-4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium has a molecular weight of 501.66 g/mol, XLogP of 6.46, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[3-fluoro-4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium is sourced from PubChem (CID 154676401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).