hexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide

C14H34Br2N2 — CID 71341601

IUPAChexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide
SMILESCCCCCC[N+](C)(C)CCC[N+](C)(C)C.[Br-].[Br-]
InChIInChI=1S/C14H34N2.2BrH/c1-7-8-9-10-13-16(5,6)14-11-12-15(2,3)4;;/h7-14H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyWDMDMLQPIRVFLI-UHFFFAOYSA-L
MW390.25 g/mol
LogP-3.25
Rot. Bonds9

About hexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide

hexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide (PubChem CID 71341601) has the molecular formula C14H34Br2N2 and a molecular weight of 390.25 g/mol. Its IUPAC name is hexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide.

Molecular Properties

Compound Namehexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide
PubChem CID71341601
Molecular FormulaC14H34Br2N2
Molecular Weight390.25 g/mol
Exact Mass388.11
IUPAC Namehexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide
SMILESCCCCCC[N+](C)(C)CCC[N+](C)(C)C.[Br-].[Br-]
InChIInChI=1S/C14H34N2.2BrH/c1-7-8-9-10-13-16(5,6)14-11-12-15(2,3)4;;/h7-14H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyWDMDMLQPIRVFLI-UHFFFAOYSA-L
XLogP-3.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 5-3.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

dimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide
CID 158508954
dimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride
CID 167995923
heptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride
CID 169424335
didodecyl(dimethyl)azanium;dimethyl-di(tetradecyl)azanium;dodecyl(trimethyl)azanium;trimethyl(pentadecyl)azanium;trimethyl(tetradecyl)azanium;pentachloride
CID 157131807
dimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride
CID 140520120
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910
trimethyl(pentacontyl)azanium bromide
CID 118223247
docosyl-dimethyl-octylazanium bromide
CID 71367843
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide
CID 12958279
bis(trimethyl(octadecyl)azanium);bromide;chloride
CID 155665439
azanium;dimethyl-di(tetradecyl)azanium;dibromide
CID 172853989

Frequently Asked Questions

What is the IUPAC name of hexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide?
The IUPAC name of hexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide (CID 71341601) is hexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide.
What is the SMILES notation for hexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide?
The canonical SMILES for hexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide is CCCCCC[N+](C)(C)CCC[N+](C)(C)C.[Br-].[Br-].
What is the InChIKey of hexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide?
The InChIKey is WDMDMLQPIRVFLI-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H34N2.2BrH/c1-7-8-9-10-13-16(5,6)14-11-12-15(2,3)4;;/h7-14H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of hexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide?
hexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide has a molecular weight of 390.25 g/mol, XLogP of -3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide is sourced from PubChem (CID 71341601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).