5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide

C14H34Br2N2O — CID 159049358

IUPAC5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide
SMILESCCC[N+](C)(C)CCCCC[N+](C)(C)CCO.[Br-].[Br-]
InChIInChI=1S/C14H34N2O.2BrH/c1-6-10-15(2,3)11-8-7-9-12-16(4,5)13-14-17;;/h17H,6-14H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyJXHMNHZBYDDPJR-UHFFFAOYSA-L
MW406.25 g/mol
LogP-4.28
Rot. Bonds10

About 5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide

5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide (PubChem CID 159049358) has the molecular formula C14H34Br2N2O and a molecular weight of 406.25 g/mol. Its IUPAC name is 5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide.

Molecular Properties

Compound Name5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide
PubChem CID159049358
Molecular FormulaC14H34Br2N2O
Molecular Weight406.25 g/mol
Exact Mass404.10
IUPAC Name5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide
SMILESCCC[N+](C)(C)CCCCC[N+](C)(C)CCO.[Br-].[Br-]
InChIInChI=1S/C14H34N2O.2BrH/c1-6-10-15(2,3)11-8-7-9-12-16(4,5)13-14-17;;/h17H,6-14H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyJXHMNHZBYDDPJR-UHFFFAOYSA-L
XLogP-4.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 5-4.28
H-Bond Donors ≤ 51
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-hydroxyethyl-[7-[2-hydroxyethyl(dimethyl)azaniumyl]heptyl]-dimethylazanium
CID 153362920
2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 22833505
8-[dimethyl(propyl)azaniumyl]octyl-dimethyl-propylazanium
CID 175720257
bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide
CID 172747329
2-hydroxyethyl-dimethyl-octylazanium hexafluorophosphate
CID 177164068
heptadecyl-dimethyl-propylazanium
CID 156729751
3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide
CID 24833340
12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide
CID 118340389
docosan-1-amine;2-hydroxyethyl-dimethyl-propylazanium
CID 87193109
2-hydroxyethyl-dimethyl-octadecylazanium;nitrous acid
CID 174836924
docosyl-(16-hydroxyhexadecyl)-dimethylazanium
CID 141314234
16-hydroxyhexadecyl-dimethyl-octadecylazanium
CID 88609359

Frequently Asked Questions

What is the IUPAC name of 5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide?
The IUPAC name of 5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide (CID 159049358) is 5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide.
What is the SMILES notation for 5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide?
The canonical SMILES for 5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide is CCC[N+](C)(C)CCCCC[N+](C)(C)CCO.[Br-].[Br-].
What is the InChIKey of 5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide?
The InChIKey is JXHMNHZBYDDPJR-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H34N2O.2BrH/c1-6-10-15(2,3)11-8-7-9-12-16(4,5)13-14-17;;/h17H,6-14H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of 5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide?
5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide has a molecular weight of 406.25 g/mol, XLogP of -4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide is sourced from PubChem (CID 159049358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).