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

C32H49N2O4+ — CID 154676452

IUPACdiethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
SMILESCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](CC)(CC)CCCCC)cc1
InChIInChI=1S/C32H48N2O4/c1-5-9-11-12-16-25-37-30-18-14-13-17-29(30)31(35)33-28-21-19-27(20-22-28)32(36)38-26-24-34(7-3,8-4)23-15-10-6-2/h13-14,17-22H,5-12,15-16,23-26H2,1-4H3/p+1
InChIKeyAURGNLVWBRISPL-UHFFFAOYSA-O
MW525.75 g/mol
LogP7.49
Rot. Bonds19

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

diethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium (PubChem CID 154676452) has the molecular formula C32H49N2O4+ and a molecular weight of 525.75 g/mol. Its IUPAC name is diethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium.

Molecular Properties

Compound Namediethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
PubChem CID154676452
Molecular FormulaC32H49N2O4+
Molecular Weight525.75 g/mol
Exact Mass525.37
IUPAC Namediethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
SMILESCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](CC)(CC)CCCCC)cc1
InChIInChI=1S/C32H48N2O4/c1-5-9-11-12-16-25-37-30-18-14-13-17-29(30)31(35)33-28-21-19-27(20-22-28)32(36)38-26-24-34(7-3,8-4)23-15-10-6-2/h13-14,17-22H,5-12,15-16,23-26H2,1-4H3/p+1
InChIKeyAURGNLVWBRISPL-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-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-[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-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium?
The IUPAC name of diethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium (CID 154676452) is diethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium.
What is the SMILES notation for diethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium?
The canonical SMILES for diethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium is CCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](CC)(CC)CCCCC)cc1.
What is the InChIKey of diethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium?
The InChIKey is AURGNLVWBRISPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H48N2O4/c1-5-9-11-12-16-25-37-30-18-14-13-17-29(30)31(35)33-28-21-19-27(20-22-28)32(36)38-26-24-34(7-3,8-4)23-15-10-6-2/h13-14,17-22H,5-12,15-16,23-26H2,1-4H3/p+1.
What are the key properties of diethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium?
diethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium 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-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium is sourced from PubChem (CID 154676452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).