diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium

C35H55N2O3+ — CID 154676566

IUPACdiethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium
SMILESC=C(Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1)c1ccccc1OCCCCCCCCCCCCC
InChIInChI=1S/C35H54N2O3/c1-6-9-10-11-12-13-14-15-16-17-20-28-39-34-22-19-18-21-33(34)30(4)36-32-25-23-31(24-26-32)35(38)40-29-27-37(5,7-2)8-3/h18-19,21-26H,4,6-17,20,27-29H2,1-3,5H3/p+1
InChIKeyDGHIEXNYIVZDDN-UHFFFAOYSA-O
MW551.84 g/mol
LogP9.10
Rot. Bonds22

About diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium

diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium (PubChem CID 154676566) has the molecular formula C35H55N2O3+ and a molecular weight of 551.84 g/mol. Its IUPAC name is diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium.

Molecular Properties

Compound Namediethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium
PubChem CID154676566
Molecular FormulaC35H55N2O3+
Molecular Weight551.84 g/mol
Exact Mass551.42
IUPAC Namediethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium
SMILESC=C(Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1)c1ccccc1OCCCCCCCCCCCCC
InChIInChI=1S/C35H54N2O3/c1-6-9-10-11-12-13-14-15-16-17-20-28-39-34-22-19-18-21-33(34)30(4)36-32-25-23-31(24-26-32)35(38)40-29-27-37(5,7-2)8-3/h18-19,21-26H,4,6-17,20,27-29H2,1-3,5H3/p+1
InChIKeyDGHIEXNYIVZDDN-UHFFFAOYSA-O
XLogP9.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.84
LogP ≤ 59.10
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'}

Analyze diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2-[4-[(2,3-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol
CID 154676468
ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium
CID 169437973
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
2-[4-[(2,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol
CID 154676541
diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium
CID 154676514
diethyl-[2-[3-fluoro-4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium
CID 154676401
diethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide
CID 154676379

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium?
The IUPAC name of diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium (CID 154676566) is diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium.
What is the SMILES notation for diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium?
The canonical SMILES for diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium is C=C(Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1)c1ccccc1OCCCCCCCCCCCCC.
What is the InChIKey of diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium?
The InChIKey is DGHIEXNYIVZDDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H54N2O3/c1-6-9-10-11-12-13-14-15-16-17-20-28-39-34-22-19-18-21-33(34)30(4)36-32-25-23-31(24-26-32)35(38)40-29-27-37(5,7-2)8-3/h18-19,21-26H,4,6-17,20,27-29H2,1-3,5H3/p+1.
What are the key properties of diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium?
diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium has a molecular weight of 551.84 g/mol, XLogP of 9.10, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium is sourced from PubChem (CID 154676566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).