2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethyl-[2-[8-[2-[2-[4-[dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azaniumyl]butyl-dimethylazaniumyl]ethyl-dodecyl-methylazaniumyl]ethyl-dimethylazaniumyl]octyl-dimethylazaniumyl]ethyl]-dodecyl-methylazanium;hexabromide;chloride

C71H153Br6ClN8O2 — CID 158200156

IUPAC2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethyl-[2-[8-[2-[2-[4-[dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azaniumyl]butyl-dimethylazaniumyl]ethyl-dodecyl-methylazaniumyl]ethyl-dimethylazaniumyl]octyl-dimethylazaniumyl]ethyl]-dodecyl-methylazanium;hexabromide;chloride
SMILESC=C(C)C(=O)OCC[N+](C)(C)CC[N+](C)(CCCCCCCCCCCC)CC[N+](C)(C)CCCCCCCC[N+](C)(C)CC[N+](C)(CCCCCCCCCCCC)CC[N+](C)(C)CCCC[N+](C)(C)C1CC(C)(C)NC(C)(C)C1.[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Cl-]
InChIInChI=1S/C71H153N8O2.6BrH.ClH/c1-21-23-25-27-29-31-33-35-41-45-53-78(19,61-57-75(13,14)51-47-48-52-77(17,18)68-65-70(5,6)72-71(7,8)66-68)59-55-73(9,10)49-43-39-37-38-40-44-50-74(11,12)56-60-79(20,54-46-42-36-34-32-30-28-26-24-22-2)62-58-76(15,16)63-64-81-69(80)67(3)4;;;;;;;/h68,72H,3,21-66H2,1-2,4-20H3;7*1H/q+7;;;;;;;/p-7
InChIKeyUZLRGXCEOKBSBE-UHFFFAOYSA-G
MW1665.94 g/mol
LogP-6.32
Rot. Bonds53

About 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethyl-[2-[8-[2-[2-[4-[dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azaniumyl]butyl-dimethylazaniumyl]ethyl-dodecyl-methylazaniumyl]ethyl-dimethylazaniumyl]octyl-dimethylazaniumyl]ethyl]-dodecyl-methylazanium;hexabromide;chloride

2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethyl-[2-[8-[2-[2-[4-[dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azaniumyl]butyl-dimethylazaniumyl]ethyl-dodecyl-methylazaniumyl]ethyl-dimethylazaniumyl]octyl-dimethylazaniumyl]ethyl]-dodecyl-methylazanium;hexabromide;chloride (PubChem CID 158200156) has the molecular formula C71H153Br6ClN8O2 and a molecular weight of 1665.94 g/mol. Its IUPAC name is 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethyl-[2-[8-[2-[2-[4-[dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azaniumyl]butyl-dimethylazaniumyl]ethyl-dodecyl-methylazaniumyl]ethyl-dimethylazaniumyl]octyl-dimethylazaniumyl]ethyl]-dodecyl-methylazanium;hexabromide;chloride.

Molecular Properties

Compound Name2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethyl-[2-[8-[2-[2-[4-[dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azaniumyl]butyl-dimethylazaniumyl]ethyl-dodecyl-methylazaniumyl]ethyl-dimethylazaniumyl]octyl-dimethylazaniumyl]ethyl]-dodecyl-methylazanium;hexabromide;chloride
PubChem CID158200156
Molecular FormulaC71H153Br6ClN8O2
Molecular Weight1665.94 g/mol
Exact Mass1658.69
IUPAC Name2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethyl-[2-[8-[2-[2-[4-[dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azaniumyl]butyl-dimethylazaniumyl]ethyl-dodecyl-methylazaniumyl]ethyl-dimethylazaniumyl]octyl-dimethylazaniumyl]ethyl]-dodecyl-methylazanium;hexabromide;chloride
SMILESC=C(C)C(=O)OCC[N+](C)(C)CC[N+](C)(CCCCCCCCCCCC)CC[N+](C)(C)CCCCCCCC[N+](C)(C)CC[N+](C)(CCCCCCCCCCCC)CC[N+](C)(C)CCCC[N+](C)(C)C1CC(C)(C)NC(C)(C)C1.[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Cl-]
InChIInChI=1S/C71H153N8O2.6BrH.ClH/c1-21-23-25-27-29-31-33-35-41-45-53-78(19,61-57-75(13,14)51-47-48-52-77(17,18)68-65-70(5,6)72-71(7,8)66-68)59-55-73(9,10)49-43-39-37-38-40-44-50-74(11,12)56-60-79(20,54-46-42-36-34-32-30-28-26-24-22-2)62-58-76(15,16)63-64-81-69(80)67(3)4;;;;;;;/h68,72H,3,21-66H2,1-2,4-20H3;7*1H/q+7;;;;;;;/p-7
InChIKeyUZLRGXCEOKBSBE-UHFFFAOYSA-G
XLogP-6.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds53
Heavy Atoms88
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001665.94
LogP ≤ 5-6.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethyl-[2-[8-[2-[2-[4-[dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azaniumyl]butyl-dimethylazaniumyl]ethyl-dodecyl-methylazaniumyl]ethyl-dimethylazaniumyl]octyl-dimethylazaniumyl]ethyl]-dodecyl-methylazanium;hexabromide;chloride with MolForge

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Related Compounds

dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 141375181
dodecyl-dimethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]azanium iodide
CID 118037814
butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 139894446
dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium
CID 102492920
dimethyl-(2-methylprop-2-enoyloxymethyl)-octylazanium chloride
CID 139894451
butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 172780069
dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium
CID 172690680
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide
CID 88686669
2-acetyloxyethyl-dimethyl-tetradecylazanium bromide
CID 14625468
diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 139884591

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethyl-[2-[8-[2-[2-[4-[dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azaniumyl]butyl-dimethylazaniumyl]ethyl-dodecyl-methylazaniumyl]ethyl-dimethylazaniumyl]octyl-dimethylazaniumyl]ethyl]-dodecyl-methylazanium;hexabromide;chloride?
The IUPAC name of 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethyl-[2-[8-[2-[2-[4-[dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azaniumyl]butyl-dimethylazaniumyl]ethyl-dodecyl-methylazaniumyl]ethyl-dimethylazaniumyl]octyl-dimethylazaniumyl]ethyl]-dodecyl-methylazanium;hexabromide;chloride (CID 158200156) is 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethyl-[2-[8-[2-[2-[4-[dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azaniumyl]butyl-dimethylazaniumyl]ethyl-dodecyl-methylazaniumyl]ethyl-dimethylazaniumyl]octyl-dimethylazaniumyl]ethyl]-dodecyl-methylazanium;hexabromide;chloride.
What is the SMILES notation for 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethyl-[2-[8-[2-[2-[4-[dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azaniumyl]butyl-dimethylazaniumyl]ethyl-dodecyl-methylazaniumyl]ethyl-dimethylazaniumyl]octyl-dimethylazaniumyl]ethyl]-dodecyl-methylazanium;hexabromide;chloride?
The canonical SMILES for 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethyl-[2-[8-[2-[2-[4-[dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azaniumyl]butyl-dimethylazaniumyl]ethyl-dodecyl-methylazaniumyl]ethyl-dimethylazaniumyl]octyl-dimethylazaniumyl]ethyl]-dodecyl-methylazanium;hexabromide;chloride is C=C(C)C(=O)OCC[N+](C)(C)CC[N+](C)(CCCCCCCCCCCC)CC[N+](C)(C)CCCCCCCC[N+](C)(C)CC[N+](C)(CCCCCCCCCCCC)CC[N+](C)(C)CCCC[N+](C)(C)C1CC(C)(C)NC(C)(C)C1.[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Cl-].
What is the InChIKey of 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethyl-[2-[8-[2-[2-[4-[dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azaniumyl]butyl-dimethylazaniumyl]ethyl-dodecyl-methylazaniumyl]ethyl-dimethylazaniumyl]octyl-dimethylazaniumyl]ethyl]-dodecyl-methylazanium;hexabromide;chloride?
The InChIKey is UZLRGXCEOKBSBE-UHFFFAOYSA-G. The full InChI is InChI=1S/C71H153N8O2.6BrH.ClH/c1-21-23-25-27-29-31-33-35-41-45-53-78(19,61-57-75(13,14)51-47-48-52-77(17,18)68-65-70(5,6)72-71(7,8)66-68)59-55-73(9,10)49-43-39-37-38-40-44-50-74(11,12)56-60-79(20,54-46-42-36-34-32-30-28-26-24-22-2)62-58-76(15,16)63-64-81-69(80)67(3)4;;;;;;;/h68,72H,3,21-66H2,1-2,4-20H3;7*1H/q+7;;;;;;;/p-7.
What are the key properties of 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethyl-[2-[8-[2-[2-[4-[dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azaniumyl]butyl-dimethylazaniumyl]ethyl-dodecyl-methylazaniumyl]ethyl-dimethylazaniumyl]octyl-dimethylazaniumyl]ethyl]-dodecyl-methylazanium;hexabromide;chloride?
2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethyl-[2-[8-[2-[2-[4-[dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azaniumyl]butyl-dimethylazaniumyl]ethyl-dodecyl-methylazaniumyl]ethyl-dimethylazaniumyl]octyl-dimethylazaniumyl]ethyl]-dodecyl-methylazanium;hexabromide;chloride has a molecular weight of 1665.94 g/mol, XLogP of -6.32, 53 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethyl-[2-[8-[2-[2-[4-[dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azaniumyl]butyl-dimethylazaniumyl]ethyl-dodecyl-methylazaniumyl]ethyl-dimethylazaniumyl]octyl-dimethylazaniumyl]ethyl]-dodecyl-methylazanium;hexabromide;chloride is sourced from PubChem (CID 158200156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).