bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide

C28H65BrCl2N2O2 — CID 172747329

IUPACbis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide
SMILESBr.CCCCCCCCCC[N+](C)(C)CCO.CCCCCCCCCC[N+](C)(C)CCO.[Cl-].[Cl-]
InChIInChI=1S/2C14H32NO.BrH.2ClH/c2*1-4-5-6-7-8-9-10-11-12-15(2,3)13-14-16;;;/h2*16H,4-14H2,1-3H3;3*1H/q2*+1;;;/p-2
InChIKeyJXBLYRUGWAGROE-UHFFFAOYSA-L
MW612.65 g/mol
LogP0.98
Rot. Bonds22

About bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide

bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide (PubChem CID 172747329) has the molecular formula C28H65BrCl2N2O2 and a molecular weight of 612.65 g/mol. Its IUPAC name is bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide.

Molecular Properties

Compound Namebis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide
PubChem CID172747329
Molecular FormulaC28H65BrCl2N2O2
Molecular Weight612.65 g/mol
Exact Mass610.36
IUPAC Namebis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide
SMILESBr.CCCCCCCCCC[N+](C)(C)CCO.CCCCCCCCCC[N+](C)(C)CCO.[Cl-].[Cl-]
InChIInChI=1S/2C14H32NO.BrH.2ClH/c2*1-4-5-6-7-8-9-10-11-12-15(2,3)13-14-16;;;/h2*16H,4-14H2,1-3H3;3*1H/q2*+1;;;/p-2
InChIKeyJXBLYRUGWAGROE-UHFFFAOYSA-L
XLogP0.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.65
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

decyl-(6-hydroxyhexyl)-dimethylazanium chloride
CID 167454737
2-hydroxyethyl-dimethyl-octylazanium hexafluorophosphate
CID 177164068
16-hydroxyhexadecyl-dimethyl-octadecylazanium
CID 88609359
3-hydroxypropyl-dimethyl-octylazanium
CID 139953479
docosyl-(16-hydroxyhexadecyl)-dimethylazanium
CID 141314234
21-hydroxyhenicosyl-dimethyl-octadecylazanium
CID 159508846
2-hydroxyethyl-[7-[2-hydroxyethyl(dimethyl)azaniumyl]heptyl]-dimethylazanium
CID 153362920
hexyl-icosyl-dimethylazanium chloride
CID 141083999
2-hydroxyethyl-dimethyl-octadecylazanium;nitrous acid
CID 174836924
decyl-hexyl-dimethylazanium chloride
CID 19369138
bis(hexadecyl-dimethyl-octadecylazanium) dichloride
CID 141075415
decyl-dimethyl-nonylazanium chloride
CID 23185420

Frequently Asked Questions

What is the IUPAC name of bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide?
The IUPAC name of bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide (CID 172747329) is bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide.
What is the SMILES notation for bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide?
The canonical SMILES for bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide is Br.CCCCCCCCCC[N+](C)(C)CCO.CCCCCCCCCC[N+](C)(C)CCO.[Cl-].[Cl-].
What is the InChIKey of bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide?
The InChIKey is JXBLYRUGWAGROE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H32NO.BrH.2ClH/c2*1-4-5-6-7-8-9-10-11-12-15(2,3)13-14-16;;;/h2*16H,4-14H2,1-3H3;3*1H/q2*+1;;;/p-2.
What are the key properties of bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide?
bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide has a molecular weight of 612.65 g/mol, XLogP of 0.98, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide is sourced from PubChem (CID 172747329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).