(1-bromo-2,2,6,6-tetramethylpiperidin-4-yl)-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-dimethylazanium

C17H36BrN2O3+ — CID 87691550

IUPAC(1-bromo-2,2,6,6-tetramethylpiperidin-4-yl)-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-dimethylazanium
SMILESCC1(C)CC([N+](C)(C)CCOCCOCCO)CC(C)(C)N1Br
InChIInChI=1S/C17H36BrN2O3/c1-16(2)13-15(14-17(3,4)19(16)18)20(5,6)7-9-22-11-12-23-10-8-21/h15,21H,7-14H2,1-6H3/q+1
InChIKeyKBTOQSWEZYXYRM-UHFFFAOYSA-N
MW396.39 g/mol
LogP2.42
Rot. Bonds9

About (1-bromo-2,2,6,6-tetramethylpiperidin-4-yl)-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-dimethylazanium

(1-bromo-2,2,6,6-tetramethylpiperidin-4-yl)-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-dimethylazanium (PubChem CID 87691550) has the molecular formula C17H36BrN2O3+ and a molecular weight of 396.39 g/mol. Its IUPAC name is (1-bromo-2,2,6,6-tetramethylpiperidin-4-yl)-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-dimethylazanium.

Molecular Properties

Compound Name(1-bromo-2,2,6,6-tetramethylpiperidin-4-yl)-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-dimethylazanium
PubChem CID87691550
Molecular FormulaC17H36BrN2O3+
Molecular Weight396.39 g/mol
Exact Mass395.19
IUPAC Name(1-bromo-2,2,6,6-tetramethylpiperidin-4-yl)-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-dimethylazanium
SMILESCC1(C)CC([N+](C)(C)CCOCCOCCO)CC(C)(C)N1Br
InChIInChI=1S/C17H36BrN2O3/c1-16(2)13-15(14-17(3,4)19(16)18)20(5,6)7-9-22-11-12-23-10-8-21/h15,21H,7-14H2,1-6H3/q+1
InChIKeyKBTOQSWEZYXYRM-UHFFFAOYSA-N
XLogP2.42
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-methylazanium
CID 170672450
(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethyl-[3-(trimethylazaniumyl)propyl]azanium
CID 134338102
ethane;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 159638520
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 17472
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 14619695
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 14619703
CID 166570488
CID 166570488
2-[2-[2-[2-(3-methylbutan-2-yloxy)ethoxy]ethoxy]ethoxy]ethanol
CID 139963056
2-[2-(3-methylbutan-2-yloxy)ethoxy]ethanol
CID 87592876
CID 10530650
CID 10530650
2-[2-[2-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]ethoxy]ethoxy]ethanol
CID 175803102
CID 16723395
CID 16723395

Frequently Asked Questions

What is the IUPAC name of (1-bromo-2,2,6,6-tetramethylpiperidin-4-yl)-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-dimethylazanium?
The IUPAC name of (1-bromo-2,2,6,6-tetramethylpiperidin-4-yl)-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-dimethylazanium (CID 87691550) is (1-bromo-2,2,6,6-tetramethylpiperidin-4-yl)-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-dimethylazanium.
What is the SMILES notation for (1-bromo-2,2,6,6-tetramethylpiperidin-4-yl)-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-dimethylazanium?
The canonical SMILES for (1-bromo-2,2,6,6-tetramethylpiperidin-4-yl)-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-dimethylazanium is CC1(C)CC([N+](C)(C)CCOCCOCCO)CC(C)(C)N1Br.
What is the InChIKey of (1-bromo-2,2,6,6-tetramethylpiperidin-4-yl)-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-dimethylazanium?
The InChIKey is KBTOQSWEZYXYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36BrN2O3/c1-16(2)13-15(14-17(3,4)19(16)18)20(5,6)7-9-22-11-12-23-10-8-21/h15,21H,7-14H2,1-6H3/q+1.
What are the key properties of (1-bromo-2,2,6,6-tetramethylpiperidin-4-yl)-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-dimethylazanium?
(1-bromo-2,2,6,6-tetramethylpiperidin-4-yl)-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-dimethylazanium has a molecular weight of 396.39 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-2,2,6,6-tetramethylpiperidin-4-yl)-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 87691550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).