benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;tris(2-acetyloxyethyl)azanium;tris[2-(2,2-dimethylpropanoyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris(2-hydroxyethyl)azanium;tris(2-methoxyethyl)azanium

C120H216N8O27+8 — CID 158847565

IUPACbenzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;tris(2-acetyloxyethyl)azanium;tris[2-(2,2-dimethylpropanoyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris(2-hydroxyethyl)azanium;tris(2-methoxyethyl)azanium
SMILESCC(=O)OCC[NH+](CCOC(C)=O)CCOC(C)=O.CC(C)(C)C(=O)OCC[NH+](CCOC(=O)C(C)(C)C)CCOC(=O)C(C)(C)C.CC(C)(C)C(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.CCCC(=O)OCC[N+](C)(C)Cc1ccccc1.CCOCC[NH+](CCOCC)CCOCC.COCC[NH+](CCOC)CCOC.C[N+](C)(CCOC(=O)Cc1ccccc1)Cc1ccccc1.OCC[NH+](CCO)CCO
InChIInChI=1S/C26H40NO2.C21H39NO6.C19H24NO2.C15H24NO2.C12H21NO6.C12H27NO3.C9H21NO3.C6H15NO3/c1-25(2,3)26(4,5)23-13-15-24(16-14-23)29-20-19-28-18-17-27(6,7)21-22-11-9-8-10-12-22;1-19(2,3)16(23)26-13-10-22(11-14-27-17(24)20(4,5)6)12-15-28-18(25)21(7,8)9;1-20(2,16-18-11-7-4-8-12-18)13-14-22-19(21)15-17-9-5-3-6-10-17;1-4-8-15(17)18-12-11-16(2,3)13-14-9-6-5-7-10-14;1-10(14)17-7-4-13(5-8-18-11(2)15)6-9-19-12(3)16;1-4-14-10-7-13(8-11-15-5-2)9-12-16-6-3;1-11-7-4-10(5-8-12-2)6-9-13-3;8-4-1-7(2-5-9)3-6-10/h8-16H,17-21H2,1-7H3;10-15H2,1-9H3;3-12H,13-16H2,1-2H3;5-7,9-10H,4,8,11-13H2,1-3H3;4-9H2,1-3H3;4-12H2,1-3H3;4-9H2,1-3H3;8-10H,1-6H2/q+1;;2*+1;;;;/p+5
InChIKeyIZAKAXXCNWBMBF-UHFFFAOYSA-S
MW2203.08 g/mol
LogP7.18
Rot. Bonds69

About benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;tris(2-acetyloxyethyl)azanium;tris[2-(2,2-dimethylpropanoyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris(2-hydroxyethyl)azanium;tris(2-methoxyethyl)azanium

benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;tris(2-acetyloxyethyl)azanium;tris[2-(2,2-dimethylpropanoyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris(2-hydroxyethyl)azanium;tris(2-methoxyethyl)azanium (PubChem CID 158847565) has the molecular formula C120H216N8O27+8 and a molecular weight of 2203.08 g/mol. Its IUPAC name is benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;tris(2-acetyloxyethyl)azanium;tris[2-(2,2-dimethylpropanoyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris(2-hydroxyethyl)azanium;tris(2-methoxyethyl)azanium.

Molecular Properties

Compound Namebenzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;tris(2-acetyloxyethyl)azanium;tris[2-(2,2-dimethylpropanoyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris(2-hydroxyethyl)azanium;tris(2-methoxyethyl)azanium
PubChem CID158847565
Molecular FormulaC120H216N8O27+8
Molecular Weight2203.08 g/mol
Exact Mass2201.57
IUPAC Namebenzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;tris(2-acetyloxyethyl)azanium;tris[2-(2,2-dimethylpropanoyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris(2-hydroxyethyl)azanium;tris(2-methoxyethyl)azanium
SMILESCC(=O)OCC[NH+](CCOC(C)=O)CCOC(C)=O.CC(C)(C)C(=O)OCC[NH+](CCOC(=O)C(C)(C)C)CCOC(=O)C(C)(C)C.CC(C)(C)C(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.CCCC(=O)OCC[N+](C)(C)Cc1ccccc1.CCOCC[NH+](CCOCC)CCOCC.COCC[NH+](CCOC)CCOC.C[N+](C)(CCOC(=O)Cc1ccccc1)Cc1ccccc1.OCC[NH+](CCO)CCO
InChIInChI=1S/C26H40NO2.C21H39NO6.C19H24NO2.C15H24NO2.C12H21NO6.C12H27NO3.C9H21NO3.C6H15NO3/c1-25(2,3)26(4,5)23-13-15-24(16-14-23)29-20-19-28-18-17-27(6,7)21-22-11-9-8-10-12-22;1-19(2,3)16(23)26-13-10-22(11-14-27-17(24)20(4,5)6)12-15-28-18(25)21(7,8)9;1-20(2,16-18-11-7-4-8-12-18)13-14-22-19(21)15-17-9-5-3-6-10-17;1-4-8-15(17)18-12-11-16(2,3)13-14-9-6-5-7-10-14;1-10(14)17-7-4-13(5-8-18-11(2)15)6-9-19-12(3)16;1-4-14-10-7-13(8-11-15-5-2)9-12-16-6-3;1-11-7-4-10(5-8-12-2)6-9-13-3;8-4-1-7(2-5-9)3-6-10/h8-16H,17-21H2,1-7H3;10-15H2,1-9H3;3-12H,13-16H2,1-2H3;5-7,9-10H,4,8,11-13H2,1-3H3;4-9H2,1-3H3;4-12H2,1-3H3;4-9H2,1-3H3;8-10H,1-6H2/q+1;;2*+1;;;;/p+5
InChIKeyIZAKAXXCNWBMBF-UHFFFAOYSA-S
XLogP7.18
TPSA367.13 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds69
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002203.08
LogP ≤ 57.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;tris(2-acetyloxyethyl)azanium;tris[2-(2,2-dimethylpropanoyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris(2-hydroxyethyl)azanium;tris(2-methoxyethyl)azanium with MolForge

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Launch Full Analysis

Related Compounds

1-[(1-Benzylpiperidin-4-YL)amino]-3-[4-(2-phenylpropan-2-YL)phenoxy]propan-2-OL; oxalic acid
CID 16196931
(S)-6-Amino-2-((3-benzyloxy-benzyl)-{(E)-3-[3-(4-tert-butyl-phenoxy)-phenyl]-propenyl}-amino)-hexanoic acid methyl ester
CID 44302781
2-[4-(carboxymethyl)phenyl]acetic acid;(1S)-N-methyl-1-phenyl-1-[4-(trifluoromethyl)phenoxy]methanamine;(3R)-3-phenyl-N-[2-[4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 158630459
N-(2-ethoxyethyl)-1-[2-(4-ethoxyphenyl)phenyl]ethanamine;N-(2-ethoxyethyl)-N-[1-[2-(4-ethoxyphenyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide;2-[4-(trifluoromethyl)phenyl]acetic acid
CID 160177529
2-tert-butyl-1-fluoro-4-(2-methoxyethoxy)benzene;(2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid;2-[(3-tert-butyl-4-fluorophenyl)methylamino]ethanol;2-tert-butyl-4-(4-methoxybutyl)-1-methylbenzene;2-tert-butyl-4-pentyl-1-(trifluoromethyl)benzene;2-[(3-tert-butylphenyl)methylamino]ethanol;(2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-ethyl-2-methylbutanoic acid
CID 164166294
2-Propanol, 1,1'-((1-methylethylidene)bis(4,1-phenyleneoxy))bis(3-(((3-(aminomethyl)phenyl)methyl)amino)-
CID 44151215
benzyl-[2-(benzylamino)ethyl]azanium;(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoate
CID 11763909
2,2-Diphenylacetic acid;2-[4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]acetamide
CID 13850422
Ethyl 2-[4-[3-[2-[benzyl(1-phenoxypropan-2-yl)amino]ethylamino]-2-hydroxypropoxy]phenyl]acetate
CID 15572769
Bis(benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium);carbonate
CID 19883737
Benzyl 2-[methyl-[1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate
CID 20726770
Benzyl 2-[methyl-[1-oxo-1-(2-phenylethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate
CID 20726772

Frequently Asked Questions

What is the IUPAC name of benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;tris(2-acetyloxyethyl)azanium;tris[2-(2,2-dimethylpropanoyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris(2-hydroxyethyl)azanium;tris(2-methoxyethyl)azanium?
The IUPAC name of benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;tris(2-acetyloxyethyl)azanium;tris[2-(2,2-dimethylpropanoyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris(2-hydroxyethyl)azanium;tris(2-methoxyethyl)azanium (CID 158847565) is benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;tris(2-acetyloxyethyl)azanium;tris[2-(2,2-dimethylpropanoyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris(2-hydroxyethyl)azanium;tris(2-methoxyethyl)azanium.
What is the SMILES notation for benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;tris(2-acetyloxyethyl)azanium;tris[2-(2,2-dimethylpropanoyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris(2-hydroxyethyl)azanium;tris(2-methoxyethyl)azanium?
The canonical SMILES for benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;tris(2-acetyloxyethyl)azanium;tris[2-(2,2-dimethylpropanoyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris(2-hydroxyethyl)azanium;tris(2-methoxyethyl)azanium is CC(=O)OCC[NH+](CCOC(C)=O)CCOC(C)=O.CC(C)(C)C(=O)OCC[NH+](CCOC(=O)C(C)(C)C)CCOC(=O)C(C)(C)C.CC(C)(C)C(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.CCCC(=O)OCC[N+](C)(C)Cc1ccccc1.CCOCC[NH+](CCOCC)CCOCC.COCC[NH+](CCOC)CCOC.C[N+](C)(CCOC(=O)Cc1ccccc1)Cc1ccccc1.OCC[NH+](CCO)CCO.
What is the InChIKey of benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;tris(2-acetyloxyethyl)azanium;tris[2-(2,2-dimethylpropanoyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris(2-hydroxyethyl)azanium;tris(2-methoxyethyl)azanium?
The InChIKey is IZAKAXXCNWBMBF-UHFFFAOYSA-S. The full InChI is InChI=1S/C26H40NO2.C21H39NO6.C19H24NO2.C15H24NO2.C12H21NO6.C12H27NO3.C9H21NO3.C6H15NO3/c1-25(2,3)26(4,5)23-13-15-24(16-14-23)29-20-19-28-18-17-27(6,7)21-22-11-9-8-10-12-22;1-19(2,3)16(23)26-13-10-22(11-14-27-17(24)20(4,5)6)12-15-28-18(25)21(7,8)9;1-20(2,16-18-11-7-4-8-12-18)13-14-22-19(21)15-17-9-5-3-6-10-17;1-4-8-15(17)18-12-11-16(2,3)13-14-9-6-5-7-10-14;1-10(14)17-7-4-13(5-8-18-11(2)15)6-9-19-12(3)16;1-4-14-10-7-13(8-11-15-5-2)9-12-16-6-3;1-11-7-4-10(5-8-12-2)6-9-13-3;8-4-1-7(2-5-9)3-6-10/h8-16H,17-21H2,1-7H3;10-15H2,1-9H3;3-12H,13-16H2,1-2H3;5-7,9-10H,4,8,11-13H2,1-3H3;4-9H2,1-3H3;4-12H2,1-3H3;4-9H2,1-3H3;8-10H,1-6H2/q+1;;2*+1;;;;/p+5.
What are the key properties of benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;tris(2-acetyloxyethyl)azanium;tris[2-(2,2-dimethylpropanoyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris(2-hydroxyethyl)azanium;tris(2-methoxyethyl)azanium?
benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;tris(2-acetyloxyethyl)azanium;tris[2-(2,2-dimethylpropanoyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris(2-hydroxyethyl)azanium;tris(2-methoxyethyl)azanium has a molecular weight of 2203.08 g/mol, XLogP of 7.18, 69 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;tris(2-acetyloxyethyl)azanium;tris[2-(2,2-dimethylpropanoyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris(2-hydroxyethyl)azanium;tris(2-methoxyethyl)azanium is sourced from PubChem (CID 158847565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).