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

C91H134N5O10+5 — CID 167553483

IUPAC2-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
SMILESCCCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CCC[N+](CC)(CCC)CCOC(=O)c1ccc2ccccc2c1.CCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CC[N+](CC)(CC)CCOC(=O)c1ccc2ccccc2c1.C[N+](C)(C)CCOC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H30NO2.C19H26NO2.C18H30NO2.C17H28NO2.C16H20NO2/c1-4-13-22(6-3,14-5-2)15-16-24-21(23)20-12-11-18-9-7-8-10-19(18)17-20;1-4-20(5-2,6-3)13-14-22-19(21)18-12-11-16-9-7-8-10-17(16)15-18;1-4-7-14-19(6-3,13-5-2)15-16-21-18(20)17-11-9-8-10-12-17;1-4-12-18(6-3,13-5-2)14-15-20-17(19)16-10-8-7-9-11-16;1-17(2,3)10-11-19-16(18)15-9-8-13-6-4-5-7-14(13)12-15/h7-12,17H,4-6,13-16H2,1-3H3;7-12,15H,4-6,13-14H2,1-3H3;8-12H,4-7,13-16H2,1-3H3;7-11H,4-6,12-15H2,1-3H3;4-9,12H,10-11H2,1-3H3/q5*+1
InChIKeyCSBJUYONPMQBLL-UHFFFAOYSA-N
MW1458.10 g/mol
LogP18.62
Rot. Bonds39

About 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

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 (PubChem CID 167553483) has the molecular formula C91H134N5O10+5 and a molecular weight of 1458.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID167553483
Molecular FormulaC91H134N5O10+5
Molecular Weight1458.10 g/mol
Exact Mass1457.01
IUPAC Name2-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
SMILESCCCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CCC[N+](CC)(CCC)CCOC(=O)c1ccc2ccccc2c1.CCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CC[N+](CC)(CC)CCOC(=O)c1ccc2ccccc2c1.C[N+](C)(C)CCOC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H30NO2.C19H26NO2.C18H30NO2.C17H28NO2.C16H20NO2/c1-4-13-22(6-3,14-5-2)15-16-24-21(23)20-12-11-18-9-7-8-10-19(18)17-20;1-4-20(5-2,6-3)13-14-22-19(21)18-12-11-16-9-7-8-10-17(16)15-18;1-4-7-14-19(6-3,13-5-2)15-16-21-18(20)17-11-9-8-10-12-17;1-4-12-18(6-3,13-5-2)14-15-20-17(19)16-10-8-7-9-11-16;1-17(2,3)10-11-19-16(18)15-9-8-13-6-4-5-7-14(13)12-15/h7-12,17H,4-6,13-16H2,1-3H3;7-12,15H,4-6,13-14H2,1-3H3;8-12H,4-7,13-16H2,1-3H3;7-11H,4-6,12-15H2,1-3H3;4-9,12H,10-11H2,1-3H3/q5*+1
InChIKeyCSBJUYONPMQBLL-UHFFFAOYSA-N
XLogP18.62
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001458.10
LogP ≤ 518.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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-(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
butyl-ethyl-[2-[4-(methoxymethyl)benzoyl]oxyethyl]-propylazanium
CID 135134407
bis(2-benzoyloxyethyl(trimethyl)azanium);butyl-[2-(dimethylcarbamoylsulfanyl)ethyl]-ethyl-propylazanium;butyl-ethyl-[2-(methylcarbamoylsulfanyl)ethyl]-propylazanium;2-(dimethylcarbamoylsulfanyl)ethyl-ethyl-dipropylazanium;2-(dimethylcarbamoylsulfanyl)ethyl-triethylazanium;2-(dimethylcarbamoylsulfanyl)ethyl-trimethylazanium;ethane;ethyl-[2-(methylcarbamoylsulfanyl)ethyl]-dipropylazanium;triethyl-[2-(methylcarbamoylsulfanyl)ethyl]azanium;trimethyl-[2-(methylcarbamoylsulfanyl)ethyl]azanium
CID 160653469
butyl-ethyl-[2-(naphthalene-1-carbonyloxy)ethyl]-propylazanium;2-(2,3-dihydro-1H-indene-1-carbonyloxy)ethyl-ethyl-dipropylazanium;2-(2,3-dihydro-1H-indene-1-carbonyloxy)ethyl-triethylazanium;2-(2,3-dihydro-1H-indene-1-carbonyloxy)ethyl-trimethylazanium;ethyl-[2-(naphthalene-1-carbonyloxy)ethyl]-dipropylazanium;triethyl-[2-(naphthalene-1-carbonyloxy)ethyl]azanium
CID 159096243
2-(4-aminobenzoyl)oxyethyl-triethylazanium
CID 24837881
2-benzoyloxyethyl-dimethyl-(octoxymethyl)azanium chloride
CID 11268752
2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide
CID 166356566
butyl-[2-(2,3-dihydro-1H-indene-1-carbonyloxy)ethyl]-ethyl-propylazanium;2-(2,3-dihydro-1H-indene-1-carbonyloxy)ethyl-ethyl-dipropylazanium;2-(2,3-dihydro-1H-indene-1-carbonyloxy)ethyl-triethylazanium;2-(2,3-dihydro-1H-indene-1-carbonyloxy)ethyl-trimethylazanium;2-(9H-fluorene-9-carbonyloxy)ethyl-trimethylazanium;triethyl-[2-(9H-fluorene-9-carbonyloxy)ethyl]azanium
CID 159512259
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CCC[N+](CC)(CCC)CCOC(=O)c1ccc2ccccc2c1.CCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CC[N+](CC)(CC)CCOC(=O)c1ccc2ccccc2c1.C[N+](C)(C)CCOC(=O)c1ccc2ccccc2c1.
What is the InChIKey of 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?
The InChIKey is CSBJUYONPMQBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NO2.C19H26NO2.C18H30NO2.C17H28NO2.C16H20NO2/c1-4-13-22(6-3,14-5-2)15-16-24-21(23)20-12-11-18-9-7-8-10-19(18)17-20;1-4-20(5-2,6-3)13-14-22-19(21)18-12-11-16-9-7-8-10-17(16)15-18;1-4-7-14-19(6-3,13-5-2)15-16-21-18(20)17-11-9-8-10-12-17;1-4-12-18(6-3,13-5-2)14-15-20-17(19)16-10-8-7-9-11-16;1-17(2,3)10-11-19-16(18)15-9-8-13-6-4-5-7-14(13)12-15/h7-12,17H,4-6,13-16H2,1-3H3;7-12,15H,4-6,13-14H2,1-3H3;8-12H,4-7,13-16H2,1-3H3;7-11H,4-6,12-15H2,1-3H3;4-9,12H,10-11H2,1-3H3/q5*+1.
What are the key properties of 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?
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 has a molecular weight of 1458.10 g/mol, XLogP of 18.62, 39 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167553483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).