2-(1-adamantyloxy)ethyl-dodecyl-dimethylazanium bromide

C26H50BrNO — CID 70602461

IUPAC2-(1-adamantyloxy)ethyl-dodecyl-dimethylazanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)CCOC12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C26H50NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-27(2,3)15-16-28-26-20-23-17-24(21-26)19-25(18-23)22-26;/h23-25H,4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyDWXOPWLJLIQHBD-UHFFFAOYSA-M
MW472.60 g/mol
LogP3.97
Rot. Bonds15

About 2-(1-adamantyloxy)ethyl-dodecyl-dimethylazanium bromide

2-(1-adamantyloxy)ethyl-dodecyl-dimethylazanium bromide (PubChem CID 70602461) has the molecular formula C26H50BrNO and a molecular weight of 472.60 g/mol. Its IUPAC name is 2-(1-adamantyloxy)ethyl-dodecyl-dimethylazanium bromide.

Molecular Properties

Compound Name2-(1-adamantyloxy)ethyl-dodecyl-dimethylazanium bromide
PubChem CID70602461
Molecular FormulaC26H50BrNO
Molecular Weight472.60 g/mol
Exact Mass471.31
IUPAC Name2-(1-adamantyloxy)ethyl-dodecyl-dimethylazanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)CCOC12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C26H50NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-27(2,3)15-16-28-26-20-23-17-24(21-26)19-25(18-23)22-26;/h23-25H,4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyDWXOPWLJLIQHBD-UHFFFAOYSA-M
XLogP3.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide
CID 70628153
docosyl-dimethyl-octylazanium bromide
CID 71367843
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide
CID 12958279
hexyl-(2-methoxyethyl)-dimethylazanium bromide
CID 86100927
3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium
CID 54370824
dimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide
CID 175504473
azanium;dimethyl-di(tetradecyl)azanium;dibromide
CID 172853989
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
heptyl-dimethyl-undecylazanium
CID 122480849

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyloxy)ethyl-dodecyl-dimethylazanium bromide?
The IUPAC name of 2-(1-adamantyloxy)ethyl-dodecyl-dimethylazanium bromide (CID 70602461) is 2-(1-adamantyloxy)ethyl-dodecyl-dimethylazanium bromide.
What is the SMILES notation for 2-(1-adamantyloxy)ethyl-dodecyl-dimethylazanium bromide?
The canonical SMILES for 2-(1-adamantyloxy)ethyl-dodecyl-dimethylazanium bromide is CCCCCCCCCCCC[N+](C)(C)CCOC12CC3CC(CC(C3)C1)C2.[Br-].
What is the InChIKey of 2-(1-adamantyloxy)ethyl-dodecyl-dimethylazanium bromide?
The InChIKey is DWXOPWLJLIQHBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H50NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-27(2,3)15-16-28-26-20-23-17-24(21-26)19-25(18-23)22-26;/h23-25H,4-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(1-adamantyloxy)ethyl-dodecyl-dimethylazanium bromide?
2-(1-adamantyloxy)ethyl-dodecyl-dimethylazanium bromide has a molecular weight of 472.60 g/mol, XLogP of 3.97, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyloxy)ethyl-dodecyl-dimethylazanium bromide is sourced from PubChem (CID 70602461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).