diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium

C33H51N2O4+ — CID 154676643

IUPACdiethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](CC)(CC)CCCCC)cc1
InChIInChI=1S/C33H50N2O4/c1-5-9-11-12-13-17-26-38-31-19-15-14-18-30(31)32(36)34-29-22-20-28(21-23-29)33(37)39-27-25-35(7-3,8-4)24-16-10-6-2/h14-15,18-23H,5-13,16-17,24-27H2,1-4H3/p+1
InChIKeyQRUFGKLYJXPHED-UHFFFAOYSA-O
MW539.78 g/mol
LogP7.88
Rot. Bonds20

About diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium

diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium (PubChem CID 154676643) has the molecular formula C33H51N2O4+ and a molecular weight of 539.78 g/mol. Its IUPAC name is diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium.

Molecular Properties

Compound Namediethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
PubChem CID154676643
Molecular FormulaC33H51N2O4+
Molecular Weight539.78 g/mol
Exact Mass539.38
IUPAC Namediethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](CC)(CC)CCCCC)cc1
InChIInChI=1S/C33H50N2O4/c1-5-9-11-12-13-17-26-38-31-19-15-14-18-30(31)32(36)34-29-22-20-28(21-23-29)33(37)39-27-25-35(7-3,8-4)24-16-10-6-2/h14-15,18-23H,5-13,16-17,24-27H2,1-4H3/p+1
InChIKeyQRUFGKLYJXPHED-UHFFFAOYSA-O
XLogP7.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.78
LogP ≤ 57.88
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-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
CID 154676452
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-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol
CID 154676632
ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium
CID 169437973
diethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid
CID 154676599
(2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite
CID 154676601
methyl 4-[(2-pentoxybenzoyl)amino]benzoate
CID 4946584
diethyl-[2-[[4-[(2-hexoxybenzoyl)amino]phenyl]sulfanylamino]ethyl]-pentylazanium
CID 154676624

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium?
The IUPAC name of diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium (CID 154676643) is diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium.
What is the SMILES notation for diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium?
The canonical SMILES for diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium is CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](CC)(CC)CCCCC)cc1.
What is the InChIKey of diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium?
The InChIKey is QRUFGKLYJXPHED-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H50N2O4/c1-5-9-11-12-13-17-26-38-31-19-15-14-18-30(31)32(36)34-29-22-20-28(21-23-29)33(37)39-27-25-35(7-3,8-4)24-16-10-6-2/h14-15,18-23H,5-13,16-17,24-27H2,1-4H3/p+1.
What are the key properties of diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium?
diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium has a molecular weight of 539.78 g/mol, XLogP of 7.88, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium is sourced from PubChem (CID 154676643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).