tris(benzyl(trimethyl)azanium);chlorobenzene;tribromide

C36H53Br3ClN3 — CID 175078088

IUPACtris(benzyl(trimethyl)azanium);chlorobenzene;tribromide
SMILESC[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.Clc1ccccc1.[Br-].[Br-].[Br-]
InChIInChI=1S/3C10H16N.C6H5Cl.3BrH/c3*1-11(2,3)9-10-7-5-4-6-8-10;7-6-4-2-1-3-5-6;;;/h3*4-8H,9H2,1-3H3;1-5H;3*1H/q3*+1;;;;/p-3
InChIKeyGSOSSLNNLDJKOO-UHFFFAOYSA-K
MW803.01 g/mol
LogP-0.97
Rot. Bonds6

About tris(benzyl(trimethyl)azanium);chlorobenzene;tribromide

tris(benzyl(trimethyl)azanium);chlorobenzene;tribromide (PubChem CID 175078088) has the molecular formula C36H53Br3ClN3 and a molecular weight of 803.01 g/mol. Its IUPAC name is tris(benzyl(trimethyl)azanium);chlorobenzene;tribromide.

Molecular Properties

Compound Nametris(benzyl(trimethyl)azanium);chlorobenzene;tribromide
PubChem CID175078088
Molecular FormulaC36H53Br3ClN3
Molecular Weight803.01 g/mol
Exact Mass799.15
IUPAC Nametris(benzyl(trimethyl)azanium);chlorobenzene;tribromide
SMILESC[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.Clc1ccccc1.[Br-].[Br-].[Br-]
InChIInChI=1S/3C10H16N.C6H5Cl.3BrH/c3*1-11(2,3)9-10-7-5-4-6-8-10;7-6-4-2-1-3-5-6;;;/h3*4-8H,9H2,1-3H3;1-5H;3*1H/q3*+1;;;;/p-3
InChIKeyGSOSSLNNLDJKOO-UHFFFAOYSA-K
XLogP-0.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500803.01
LogP ≤ 5-0.97
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

(4-chlorophenyl)methyl-trimethylazanium bromide
CID 14157089
CID 87882196
CID 87882196
benzyl(trimethyl)azanium;chloro(trimethyl)alumanuide
CID 87100014
azane;benzyl(trimethyl)azanium;hydroxide;hydrate
CID 174405671
benzyl(trimethyl)azanium;hydroxymethanolate
CID 87247218
benzyl(trimethyl)azanium;ethoxyethane
CID 88793118
bis(benzyl(trimethyl)azanium);dihydroxy(dioxido)silane
CID 142675519
benzyl(trimethyl)azanium;trimethyl(phenyl)azanium;dihydroxide
CID 172808382
benzyl(trimethyl)azanium;propanedioic acid
CID 87600376
benzyl(triethyl)azanium;benzyl(trimethyl)azanium;dichloride
CID 141447337
benzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium
CID 174544121
benzyl(trimethyl)azanium;propanoate
CID 87903949

Frequently Asked Questions

What is the IUPAC name of tris(benzyl(trimethyl)azanium);chlorobenzene;tribromide?
The IUPAC name of tris(benzyl(trimethyl)azanium);chlorobenzene;tribromide (CID 175078088) is tris(benzyl(trimethyl)azanium);chlorobenzene;tribromide.
What is the SMILES notation for tris(benzyl(trimethyl)azanium);chlorobenzene;tribromide?
The canonical SMILES for tris(benzyl(trimethyl)azanium);chlorobenzene;tribromide is C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.Clc1ccccc1.[Br-].[Br-].[Br-].
What is the InChIKey of tris(benzyl(trimethyl)azanium);chlorobenzene;tribromide?
The InChIKey is GSOSSLNNLDJKOO-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H16N.C6H5Cl.3BrH/c3*1-11(2,3)9-10-7-5-4-6-8-10;7-6-4-2-1-3-5-6;;;/h3*4-8H,9H2,1-3H3;1-5H;3*1H/q3*+1;;;;/p-3.
What are the key properties of tris(benzyl(trimethyl)azanium);chlorobenzene;tribromide?
tris(benzyl(trimethyl)azanium);chlorobenzene;tribromide has a molecular weight of 803.01 g/mol, XLogP of -0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(benzyl(trimethyl)azanium);chlorobenzene;tribromide is sourced from PubChem (CID 175078088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).