diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium

C32H49N2O4+ — CID 154676358

IUPACdiethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium
SMILESCCCCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1
InChIInChI=1S/C32H48N2O4/c1-5-8-9-10-11-12-13-14-17-25-37-30-19-16-15-18-29(30)31(35)33-28-22-20-27(21-23-28)32(36)38-26-24-34(4,6-2)7-3/h15-16,18-23H,5-14,17,24-26H2,1-4H3/p+1
InChIKeyQITSLZPIIYZMHR-UHFFFAOYSA-O
MW525.75 g/mol
LogP7.49
Rot. Bonds19

About diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium

diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium (PubChem CID 154676358) has the molecular formula C32H49N2O4+ and a molecular weight of 525.75 g/mol. Its IUPAC name is diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium.

Molecular Properties

Compound Namediethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium
PubChem CID154676358
Molecular FormulaC32H49N2O4+
Molecular Weight525.75 g/mol
Exact Mass525.37
IUPAC Namediethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium
SMILESCCCCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1
InChIInChI=1S/C32H48N2O4/c1-5-8-9-10-11-12-13-14-17-25-37-30-19-16-15-18-29(30)31(35)33-28-22-20-27(21-23-28)32(36)38-26-24-34(4,6-2)7-3/h15-16,18-23H,5-14,17,24-26H2,1-4H3/p+1
InChIKeyQITSLZPIIYZMHR-UHFFFAOYSA-O
XLogP7.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.75
LogP ≤ 57.49
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-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]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-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium
CID 154676514
2-[4-[(2,5-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol
CID 154676541
diethyl-[2-[3-fluoro-4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium
CID 154676401
cyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium
CID 154676476

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium?
The IUPAC name of diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium (CID 154676358) is diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium.
What is the SMILES notation for diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium?
The canonical SMILES for diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium is CCCCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.
What is the InChIKey of diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium?
The InChIKey is QITSLZPIIYZMHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H48N2O4/c1-5-8-9-10-11-12-13-14-17-25-37-30-19-16-15-18-29(30)31(35)33-28-22-20-27(21-23-28)32(36)38-26-24-34(4,6-2)7-3/h15-16,18-23H,5-14,17,24-26H2,1-4H3/p+1.
What are the key properties of diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium?
diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium has a molecular weight of 525.75 g/mol, XLogP of 7.49, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium is sourced from PubChem (CID 154676358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).