diethyl-methyl-[2-[4-[[2-(2,2,4,4-tetramethylpentoxy)benzoyl]amino]benzoyl]oxyethyl]azanium;methanol

C31H49N2O5+ — CID 154676521

IUPACdiethyl-methyl-[2-[4-[[2-(2,2,4,4-tetramethylpentoxy)benzoyl]amino]benzoyl]oxyethyl]azanium;methanol
SMILESCC[N+](C)(CC)CCOC(=O)c1ccc(NC(=O)c2ccccc2OCC(C)(C)CC(C)(C)C)cc1.CO
InChIInChI=1S/C30H44N2O4.CH4O/c1-9-32(8,10-2)19-20-35-28(34)23-15-17-24(18-16-23)31-27(33)25-13-11-12-14-26(25)36-22-30(6,7)21-29(3,4)5;1-2/h11-18H,9-10,19-22H2,1-8H3;2H,1H3/p+1
InChIKeyMGPPWWDRBMMPMB-UHFFFAOYSA-O
MW529.74 g/mol
LogP6.03
Rot. Bonds12

About diethyl-methyl-[2-[4-[[2-(2,2,4,4-tetramethylpentoxy)benzoyl]amino]benzoyl]oxyethyl]azanium;methanol

diethyl-methyl-[2-[4-[[2-(2,2,4,4-tetramethylpentoxy)benzoyl]amino]benzoyl]oxyethyl]azanium;methanol (PubChem CID 154676521) has the molecular formula C31H49N2O5+ and a molecular weight of 529.74 g/mol. Its IUPAC name is diethyl-methyl-[2-[4-[[2-(2,2,4,4-tetramethylpentoxy)benzoyl]amino]benzoyl]oxyethyl]azanium;methanol.

Molecular Properties

Compound Namediethyl-methyl-[2-[4-[[2-(2,2,4,4-tetramethylpentoxy)benzoyl]amino]benzoyl]oxyethyl]azanium;methanol
PubChem CID154676521
Molecular FormulaC31H49N2O5+
Molecular Weight529.74 g/mol
Exact Mass529.36
IUPAC Namediethyl-methyl-[2-[4-[[2-(2,2,4,4-tetramethylpentoxy)benzoyl]amino]benzoyl]oxyethyl]azanium;methanol
SMILESCC[N+](C)(CC)CCOC(=O)c1ccc(NC(=O)c2ccccc2OCC(C)(C)CC(C)(C)C)cc1.CO
InChIInChI=1S/C30H44N2O4.CH4O/c1-9-32(8,10-2)19-20-35-28(34)23-15-17-24(18-16-23)31-27(33)25-13-11-12-14-26(25)36-22-30(6,7)21-29(3,4)5;1-2/h11-18H,9-10,19-22H2,1-8H3;2H,1H3/p+1
InChIKeyMGPPWWDRBMMPMB-UHFFFAOYSA-O
XLogP6.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.74
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze diethyl-methyl-[2-[4-[[2-(2,2,4,4-tetramethylpentoxy)benzoyl]amino]benzoyl]oxyethyl]azanium;methanol with MolForge

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Related Compounds

diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol
CID 154676436
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
diethyl-methyl-[2-[4-[(2-pentan-3-yloxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide
CID 3039959
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
propyl 4-[(2-ethoxybenzoyl)amino]benzoate
CID 4565616
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

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-[4-[[2-(2,2,4,4-tetramethylpentoxy)benzoyl]amino]benzoyl]oxyethyl]azanium;methanol?
The IUPAC name of diethyl-methyl-[2-[4-[[2-(2,2,4,4-tetramethylpentoxy)benzoyl]amino]benzoyl]oxyethyl]azanium;methanol (CID 154676521) is diethyl-methyl-[2-[4-[[2-(2,2,4,4-tetramethylpentoxy)benzoyl]amino]benzoyl]oxyethyl]azanium;methanol.
What is the SMILES notation for diethyl-methyl-[2-[4-[[2-(2,2,4,4-tetramethylpentoxy)benzoyl]amino]benzoyl]oxyethyl]azanium;methanol?
The canonical SMILES for diethyl-methyl-[2-[4-[[2-(2,2,4,4-tetramethylpentoxy)benzoyl]amino]benzoyl]oxyethyl]azanium;methanol is CC[N+](C)(CC)CCOC(=O)c1ccc(NC(=O)c2ccccc2OCC(C)(C)CC(C)(C)C)cc1.CO.
What is the InChIKey of diethyl-methyl-[2-[4-[[2-(2,2,4,4-tetramethylpentoxy)benzoyl]amino]benzoyl]oxyethyl]azanium;methanol?
The InChIKey is MGPPWWDRBMMPMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H44N2O4.CH4O/c1-9-32(8,10-2)19-20-35-28(34)23-15-17-24(18-16-23)31-27(33)25-13-11-12-14-26(25)36-22-30(6,7)21-29(3,4)5;1-2/h11-18H,9-10,19-22H2,1-8H3;2H,1H3/p+1.
What are the key properties of diethyl-methyl-[2-[4-[[2-(2,2,4,4-tetramethylpentoxy)benzoyl]amino]benzoyl]oxyethyl]azanium;methanol?
diethyl-methyl-[2-[4-[[2-(2,2,4,4-tetramethylpentoxy)benzoyl]amino]benzoyl]oxyethyl]azanium;methanol has a molecular weight of 529.74 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-[4-[[2-(2,2,4,4-tetramethylpentoxy)benzoyl]amino]benzoyl]oxyethyl]azanium;methanol is sourced from PubChem (CID 154676521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).