triethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide

C12H30Br2N2 — CID 169428569

IUPACtriethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide
SMILESCC[N+](CC)(CC)CCC[N+](C)(C)C.[Br-].[Br-]
InChIInChI=1S/C12H30N2.2BrH/c1-7-14(8-2,9-3)12-10-11-13(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyBPSGWIJIQREVIN-UHFFFAOYSA-L
MW362.19 g/mol
LogP-4.03
Rot. Bonds7

About triethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide

triethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide (PubChem CID 169428569) has the molecular formula C12H30Br2N2 and a molecular weight of 362.19 g/mol. Its IUPAC name is triethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide.

Molecular Properties

Compound Nametriethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide
PubChem CID169428569
Molecular FormulaC12H30Br2N2
Molecular Weight362.19 g/mol
Exact Mass360.08
IUPAC Nametriethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide
SMILESCC[N+](CC)(CC)CCC[N+](C)(C)C.[Br-].[Br-]
InChIInChI=1S/C12H30N2.2BrH/c1-7-14(8-2,9-3)12-10-11-13(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyBPSGWIJIQREVIN-UHFFFAOYSA-L
XLogP-4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 5-4.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

triethyl-[2-(triethylazaniumyl)ethyl]azanium bromide
CID 54612490
hexadecyl(trimethyl)azanium;tetraethylazanium;bromide;chloride
CID 177106106
triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide
CID 24840909
triethyl(tridecyl)azanium bromide
CID 14647396
triethyl(tetracosyl)azanium bromide
CID 153322859
docosyl(triethyl)azanium bromide
CID 71358281
trimethyl-[10-(trimethylazaniumyl)decyl]azanium dibromide
CID 10921
N,N-dimethylethanamine;triethyl-[2-(trimethylazaniumyl)ethyl]azanium;difluoride;hydrofluoride
CID 173385130
triethyl(11-hydroxyundecyl)azanium bromide
CID 71366854
trimethyl(pentacontyl)azanium bromide
CID 118223247
diethyl(dipentyl)azanium bromide
CID 87777355
triethyl(tetradecyl)azanium
CID 28911

Frequently Asked Questions

What is the IUPAC name of triethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide?
The IUPAC name of triethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide (CID 169428569) is triethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide.
What is the SMILES notation for triethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide?
The canonical SMILES for triethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide is CC[N+](CC)(CC)CCC[N+](C)(C)C.[Br-].[Br-].
What is the InChIKey of triethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide?
The InChIKey is BPSGWIJIQREVIN-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H30N2.2BrH/c1-7-14(8-2,9-3)12-10-11-13(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of triethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide?
triethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide has a molecular weight of 362.19 g/mol, XLogP of -4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide is sourced from PubChem (CID 169428569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).