butyl-ethyl-[2-[4-(methoxymethyl)benzoyl]oxyethyl]-propylazanium

C20H34NO3+ — CID 135134407

IUPACbutyl-ethyl-[2-[4-(methoxymethyl)benzoyl]oxyethyl]-propylazanium
SMILESCCCC[N+](CC)(CCC)CCOC(=O)c1ccc(COC)cc1
InChIInChI=1S/C20H34NO3/c1-5-8-14-21(7-3,13-6-2)15-16-24-20(22)19-11-9-18(10-12-19)17-23-4/h9-12H,5-8,13-17H2,1-4H3/q+1
InChIKeyADUKQNBHDTZPBX-UHFFFAOYSA-N
MW336.50 g/mol
LogP4.04
Rot. Bonds12

About butyl-ethyl-[2-[4-(methoxymethyl)benzoyl]oxyethyl]-propylazanium

butyl-ethyl-[2-[4-(methoxymethyl)benzoyl]oxyethyl]-propylazanium (PubChem CID 135134407) has the molecular formula C20H34NO3+ and a molecular weight of 336.50 g/mol. Its IUPAC name is butyl-ethyl-[2-[4-(methoxymethyl)benzoyl]oxyethyl]-propylazanium.

Molecular Properties

Compound Namebutyl-ethyl-[2-[4-(methoxymethyl)benzoyl]oxyethyl]-propylazanium
PubChem CID135134407
Molecular FormulaC20H34NO3+
Molecular Weight336.50 g/mol
Exact Mass336.25
IUPAC Namebutyl-ethyl-[2-[4-(methoxymethyl)benzoyl]oxyethyl]-propylazanium
SMILESCCCC[N+](CC)(CCC)CCOC(=O)c1ccc(COC)cc1
InChIInChI=1S/C20H34NO3/c1-5-8-14-21(7-3,13-6-2)15-16-24-20(22)19-11-9-18(10-12-19)17-23-4/h9-12H,5-8,13-17H2,1-4H3/q+1
InChIKeyADUKQNBHDTZPBX-UHFFFAOYSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;ethyl-[2-(naphthalene-2-carbonyloxy)ethyl]-dipropylazanium;triethyl-[2-(naphthalene-2-carbonyloxy)ethyl]azanium;trimethyl-[2-(naphthalene-2-carbonyloxy)ethyl]azanium
CID 167553483
bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane
CID 160589246
bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;bis(2-benzoyloxyethyl(triethyl)azanium);bis(2-benzoyloxyethyl(trimethyl)azanium);bromomethane;methanamine;nitromethane
CID 157448023
2-(4-aminobenzoyl)oxyethyl-triethylazanium
CID 24837881
2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide
CID 166356566
2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane
CID 158740557
butyl-ethyl-[2-(naphthalene-1-carbonyloxy)ethyl]-propylazanium;butyl-ethyl-[2-(naphthalene-2-carbonyloxy)ethyl]-propylazanium;ethyl-[2-(naphthalene-1-carbonyloxy)ethyl]-dipropylazanium;ethyl-[2-(naphthalene-2-carbonyloxy)ethyl]-dipropylazanium;triethyl-[2-(naphthalene-1-carbonyloxy)ethyl]azanium;trimethyl-[2-(naphthalene-1-carbonyloxy)ethyl]azanium
CID 161261398
2-(adamantane-1-carbonyloxy)ethyl-butyl-ethyl-propylazanium;2-(adamantane-1-carbonyloxy)ethyl-ethyl-dipropylazanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium
CID 159190252
4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
CID 91733678
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 13176542
butyl 4-(hydroxymethyl)benzoate
CID 54464600

Frequently Asked Questions

What is the IUPAC name of butyl-ethyl-[2-[4-(methoxymethyl)benzoyl]oxyethyl]-propylazanium?
The IUPAC name of butyl-ethyl-[2-[4-(methoxymethyl)benzoyl]oxyethyl]-propylazanium (CID 135134407) is butyl-ethyl-[2-[4-(methoxymethyl)benzoyl]oxyethyl]-propylazanium.
What is the SMILES notation for butyl-ethyl-[2-[4-(methoxymethyl)benzoyl]oxyethyl]-propylazanium?
The canonical SMILES for butyl-ethyl-[2-[4-(methoxymethyl)benzoyl]oxyethyl]-propylazanium is CCCC[N+](CC)(CCC)CCOC(=O)c1ccc(COC)cc1.
What is the InChIKey of butyl-ethyl-[2-[4-(methoxymethyl)benzoyl]oxyethyl]-propylazanium?
The InChIKey is ADUKQNBHDTZPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34NO3/c1-5-8-14-21(7-3,13-6-2)15-16-24-20(22)19-11-9-18(10-12-19)17-23-4/h9-12H,5-8,13-17H2,1-4H3/q+1.
What are the key properties of butyl-ethyl-[2-[4-(methoxymethyl)benzoyl]oxyethyl]-propylazanium?
butyl-ethyl-[2-[4-(methoxymethyl)benzoyl]oxyethyl]-propylazanium has a molecular weight of 336.50 g/mol, XLogP of 4.04, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-ethyl-[2-[4-(methoxymethyl)benzoyl]oxyethyl]-propylazanium is sourced from PubChem (CID 135134407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).