diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol

C28H43N2O5+ — CID 154676436

IUPACdiethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol
SMILESCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.CO
InChIInChI=1S/C27H38N2O4.CH4O/c1-5-8-9-12-20-32-25-14-11-10-13-24(25)26(30)28-23-17-15-22(16-18-23)27(31)33-21-19-29(4,6-2)7-3;1-2/h10-11,13-18H,5-9,12,19-21H2,1-4H3;2H,1H3/p+1
InChIKeyBHISOEJUCKQYTI-UHFFFAOYSA-O
MW487.66 g/mol
LogP5.15
Rot. Bonds14

About diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol

diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol (PubChem CID 154676436) has the molecular formula C28H43N2O5+ and a molecular weight of 487.66 g/mol. Its IUPAC name is diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol.

Molecular Properties

Compound Namediethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol
PubChem CID154676436
Molecular FormulaC28H43N2O5+
Molecular Weight487.66 g/mol
Exact Mass487.32
IUPAC Namediethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol
SMILESCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.CO
InChIInChI=1S/C27H38N2O4.CH4O/c1-5-8-9-12-20-32-25-14-11-10-13-24(25)26(30)28-23-17-15-22(16-18-23)27(31)33-21-19-29(4,6-2)7-3;1-2/h10-11,13-18H,5-9,12,19-21H2,1-4H3;2H,1H3/p+1
InChIKeyBHISOEJUCKQYTI-UHFFFAOYSA-O
XLogP5.15
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.66
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-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-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium
CID 154676566
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
cyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium
CID 154676476

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol?
The IUPAC name of diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol (CID 154676436) is diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol.
What is the SMILES notation for diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol?
The canonical SMILES for diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol is CCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.CO.
What is the InChIKey of diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol?
The InChIKey is BHISOEJUCKQYTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H38N2O4.CH4O/c1-5-8-9-12-20-32-25-14-11-10-13-24(25)26(30)28-23-17-15-22(16-18-23)27(31)33-21-19-29(4,6-2)7-3;1-2/h10-11,13-18H,5-9,12,19-21H2,1-4H3;2H,1H3/p+1.
What are the key properties of diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol?
diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol has a molecular weight of 487.66 g/mol, XLogP of 5.15, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol is sourced from PubChem (CID 154676436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).