azane;benzyl(triethyl)azanium;bromide;dihydrobromide

C13H27Br3N2 — CID 172701063

IUPACazane;benzyl(triethyl)azanium;bromide;dihydrobromide
SMILESBr.Br.CC[N+](CC)(CC)Cc1ccccc1.N.[Br-]
InChIInChI=1S/C13H22N.3BrH.H3N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;;;;/h7-11H,4-6,12H2,1-3H3;3*1H;1H3/q+1;;;;/p-1
InChIKeyCYWOYTTVDRIHPW-UHFFFAOYSA-M
MW451.09 g/mol
LogP1.38
Rot. Bonds5

About azane;benzyl(triethyl)azanium;bromide;dihydrobromide

azane;benzyl(triethyl)azanium;bromide;dihydrobromide (PubChem CID 172701063) has the molecular formula C13H27Br3N2 and a molecular weight of 451.09 g/mol. Its IUPAC name is azane;benzyl(triethyl)azanium;bromide;dihydrobromide.

Molecular Properties

Compound Nameazane;benzyl(triethyl)azanium;bromide;dihydrobromide
PubChem CID172701063
Molecular FormulaC13H27Br3N2
Molecular Weight451.09 g/mol
Exact Mass447.97
IUPAC Nameazane;benzyl(triethyl)azanium;bromide;dihydrobromide
SMILESBr.Br.CC[N+](CC)(CC)Cc1ccccc1.N.[Br-]
InChIInChI=1S/C13H22N.3BrH.H3N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;;;;/h7-11H,4-6,12H2,1-3H3;3*1H;1H3/q+1;;;;/p-1
InChIKeyCYWOYTTVDRIHPW-UHFFFAOYSA-M
XLogP1.38
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.09
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tris(benzyl(triethyl)azanium);tribromide
CID 86596066
azane;benzyl(triethyl)azanium;hydrofluoride
CID 174537374
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CID 174844713
benzyl(triethyl)azanium;benzyl(trimethyl)azanium;dichloride
CID 141447337
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
benzyl(triethyl)azanium;trimethyl(phenyl)azanium
CID 158940719
dibenzyl-ethyl-propylazanium
CID 130331727
benzyl-diethyl-octylazanium bromide
CID 71430300
benzyl(triethyl)azanium;prop-2-enamide;bromide
CID 88664409
azanium;benzyl(triethyl)azanium;hydrogen sulfate
CID 172746378
triethyl-[(4-phenoxyphenyl)methyl]azanium
CID 19809811
bis(benzyl(triethyl)azanium);terephthalate
CID 21225187

Frequently Asked Questions

What is the IUPAC name of azane;benzyl(triethyl)azanium;bromide;dihydrobromide?
The IUPAC name of azane;benzyl(triethyl)azanium;bromide;dihydrobromide (CID 172701063) is azane;benzyl(triethyl)azanium;bromide;dihydrobromide.
What is the SMILES notation for azane;benzyl(triethyl)azanium;bromide;dihydrobromide?
The canonical SMILES for azane;benzyl(triethyl)azanium;bromide;dihydrobromide is Br.Br.CC[N+](CC)(CC)Cc1ccccc1.N.[Br-].
What is the InChIKey of azane;benzyl(triethyl)azanium;bromide;dihydrobromide?
The InChIKey is CYWOYTTVDRIHPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N.3BrH.H3N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;;;;/h7-11H,4-6,12H2,1-3H3;3*1H;1H3/q+1;;;;/p-1.
What are the key properties of azane;benzyl(triethyl)azanium;bromide;dihydrobromide?
azane;benzyl(triethyl)azanium;bromide;dihydrobromide has a molecular weight of 451.09 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;benzyl(triethyl)azanium;bromide;dihydrobromide is sourced from PubChem (CID 172701063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).