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;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]azanium

C152H320N19O6+19 — CID 160948625

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;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]azanium
SMILESCC(C)(C)C(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.CCCC(=O)OCC[N+](C)(C)Cc1ccccc1.C[N+](C)(C)CCCCCCCCC[N+](C)(C)C.C[N+](C)(C)CCCCCCCC[N+](C)(C)C.C[N+](C)(C)CCCCCCC[N+](C)(C)C.C[N+](C)(C)CCCCCC[N+](C)(C)C.C[N+](C)(C)CCCCC[N+](C)(C)C.C[N+](C)(C)CCCC[N+](C)(C)C.C[N+](C)(C)CCC[N+](C)(C)C.C[N+](C)(C)CC[N+](C)(C)C.C[N+](C)(CCOC(=O)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H40NO2.C19H24NO2.C15H36N2.C15H24NO2.C14H34N2.C13H32N2.C12H30N2.C11H28N2.C10H26N2.C9H24N2.C8H22N2/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;1-20(2,16-18-11-7-4-8-12-18)13-14-22-19(21)15-17-9-5-3-6-10-17;1-16(2,3)14-12-10-8-7-9-11-13-15-17(4,5)6;1-4-8-15(17)18-12-11-16(2,3)13-14-9-6-5-7-10-14;1-15(2,3)13-11-9-7-8-10-12-14-16(4,5)6;1-14(2,3)12-10-8-7-9-11-13-15(4,5)6;1-13(2,3)11-9-7-8-10-12-14(4,5)6;1-12(2,3)10-8-7-9-11-13(4,5)6;1-11(2,3)9-7-8-10-12(4,5)6;1-10(2,3)8-7-9-11(4,5)6;1-9(2,3)7-8-10(4,5)6/h8-16H,17-21H2,1-7H3;3-12H,13-16H2,1-2H3;7-15H2,1-6H3;5-7,9-10H,4,8,11-13H2,1-3H3;7-14H2,1-6H3;7-13H2,1-6H3;7-12H2,1-6H3;7-11H2,1-6H3;7-10H2,1-6H3;7-9H2,1-6H3;7-8H2,1-6H3/q2*+1;+2;+1;7*+2
InChIKeySVLMVGOHVHKPTL-UHFFFAOYSA-N
MW2510.36 g/mol
LogP25.45
Rot. Bonds76

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;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]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;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]azanium (PubChem CID 160948625) has the molecular formula C152H320N19O6+19 and a molecular weight of 2510.36 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;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]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;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]azanium
PubChem CID160948625
Molecular FormulaC152H320N19O6+19
Molecular Weight2510.36 g/mol
Exact Mass2508.52
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;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]azanium
SMILESCC(C)(C)C(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.CCCC(=O)OCC[N+](C)(C)Cc1ccccc1.C[N+](C)(C)CCCCCCCCC[N+](C)(C)C.C[N+](C)(C)CCCCCCCC[N+](C)(C)C.C[N+](C)(C)CCCCCCC[N+](C)(C)C.C[N+](C)(C)CCCCCC[N+](C)(C)C.C[N+](C)(C)CCCCC[N+](C)(C)C.C[N+](C)(C)CCCC[N+](C)(C)C.C[N+](C)(C)CCC[N+](C)(C)C.C[N+](C)(C)CC[N+](C)(C)C.C[N+](C)(CCOC(=O)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H40NO2.C19H24NO2.C15H36N2.C15H24NO2.C14H34N2.C13H32N2.C12H30N2.C11H28N2.C10H26N2.C9H24N2.C8H22N2/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;1-20(2,16-18-11-7-4-8-12-18)13-14-22-19(21)15-17-9-5-3-6-10-17;1-16(2,3)14-12-10-8-7-9-11-13-15-17(4,5)6;1-4-8-15(17)18-12-11-16(2,3)13-14-9-6-5-7-10-14;1-15(2,3)13-11-9-7-8-10-12-14-16(4,5)6;1-14(2,3)12-10-8-7-9-11-13-15(4,5)6;1-13(2,3)11-9-7-8-10-12-14(4,5)6;1-12(2,3)10-8-7-9-11-13(4,5)6;1-11(2,3)9-7-8-10-12(4,5)6;1-10(2,3)8-7-9-11(4,5)6;1-9(2,3)7-8-10(4,5)6/h8-16H,17-21H2,1-7H3;3-12H,13-16H2,1-2H3;7-15H2,1-6H3;5-7,9-10H,4,8,11-13H2,1-3H3;7-14H2,1-6H3;7-13H2,1-6H3;7-12H2,1-6H3;7-11H2,1-6H3;7-10H2,1-6H3;7-9H2,1-6H3;7-8H2,1-6H3/q2*+1;+2;+1;7*+2
InChIKeySVLMVGOHVHKPTL-UHFFFAOYSA-N
XLogP25.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds76
Heavy Atoms177
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002510.36
LogP ≤ 525.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]azanium with MolForge

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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;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]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;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]azanium (CID 160948625) 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;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]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;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]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;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]azanium is CC(C)(C)C(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.CCCC(=O)OCC[N+](C)(C)Cc1ccccc1.C[N+](C)(C)CCCCCCCCC[N+](C)(C)C.C[N+](C)(C)CCCCCCCC[N+](C)(C)C.C[N+](C)(C)CCCCCCC[N+](C)(C)C.C[N+](C)(C)CCCCCC[N+](C)(C)C.C[N+](C)(C)CCCCC[N+](C)(C)C.C[N+](C)(C)CCCC[N+](C)(C)C.C[N+](C)(C)CCC[N+](C)(C)C.C[N+](C)(C)CC[N+](C)(C)C.C[N+](C)(CCOC(=O)Cc1ccccc1)Cc1ccccc1.
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;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]azanium?
The InChIKey is SVLMVGOHVHKPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40NO2.C19H24NO2.C15H36N2.C15H24NO2.C14H34N2.C13H32N2.C12H30N2.C11H28N2.C10H26N2.C9H24N2.C8H22N2/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;1-20(2,16-18-11-7-4-8-12-18)13-14-22-19(21)15-17-9-5-3-6-10-17;1-16(2,3)14-12-10-8-7-9-11-13-15-17(4,5)6;1-4-8-15(17)18-12-11-16(2,3)13-14-9-6-5-7-10-14;1-15(2,3)13-11-9-7-8-10-12-14-16(4,5)6;1-14(2,3)12-10-8-7-9-11-13-15(4,5)6;1-13(2,3)11-9-7-8-10-12-14(4,5)6;1-12(2,3)10-8-7-9-11-13(4,5)6;1-11(2,3)9-7-8-10-12(4,5)6;1-10(2,3)8-7-9-11(4,5)6;1-9(2,3)7-8-10(4,5)6/h8-16H,17-21H2,1-7H3;3-12H,13-16H2,1-2H3;7-15H2,1-6H3;5-7,9-10H,4,8,11-13H2,1-3H3;7-14H2,1-6H3;7-13H2,1-6H3;7-12H2,1-6H3;7-11H2,1-6H3;7-10H2,1-6H3;7-9H2,1-6H3;7-8H2,1-6H3/q2*+1;+2;+1;7*+2.
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;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]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;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]azanium has a molecular weight of 2510.36 g/mol, XLogP of 25.45, 76 rotatable bonds, 0 hydrogen bond donors, and 6 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;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]azanium is sourced from PubChem (CID 160948625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).