tris(benzyl-dodecyl-dimethylazanium);tribromide

C63H114Br3N3 — CID 155665719

IUPACtris(benzyl-dodecyl-dimethylazanium);tribromide
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Br-].[Br-].[Br-]
InChIInChI=1S/3C21H38N.3BrH/c3*1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;;;/h3*13-15,17-18H,4-12,16,19-20H2,1-3H3;3*1H/q3*+1;;;/p-3
InChIKeyVCQIUBUGYUVDAY-UHFFFAOYSA-K
MW1153.34 g/mol
LogP9.56
Rot. Bonds39

About tris(benzyl-dodecyl-dimethylazanium);tribromide

tris(benzyl-dodecyl-dimethylazanium);tribromide (PubChem CID 155665719) has the molecular formula C63H114Br3N3 and a molecular weight of 1153.34 g/mol. Its IUPAC name is tris(benzyl-dodecyl-dimethylazanium);tribromide.

Molecular Properties

Compound Nametris(benzyl-dodecyl-dimethylazanium);tribromide
PubChem CID155665719
Molecular FormulaC63H114Br3N3
Molecular Weight1153.34 g/mol
Exact Mass1149.66
IUPAC Nametris(benzyl-dodecyl-dimethylazanium);tribromide
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Br-].[Br-].[Br-]
InChIInChI=1S/3C21H38N.3BrH/c3*1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;;;/h3*13-15,17-18H,4-12,16,19-20H2,1-3H3;3*1H/q3*+1;;;/p-3
InChIKeyVCQIUBUGYUVDAY-UHFFFAOYSA-K
XLogP9.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.34
LogP ≤ 59.56
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

benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
azane;benzyl-dimethyl-octadecylazanium;hydrochloride
CID 174832079
lithium;benzyl-dimethyl-octadecylazanium;hydride
CID 174582976
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
benzyl-dodecyl-dimethylazanium;ethanol;chloride
CID 87709845
benzyl-dodecyl-dimethylazanium;fluoroform
CID 174938742

Frequently Asked Questions

What is the IUPAC name of tris(benzyl-dodecyl-dimethylazanium);tribromide?
The IUPAC name of tris(benzyl-dodecyl-dimethylazanium);tribromide (CID 155665719) is tris(benzyl-dodecyl-dimethylazanium);tribromide.
What is the SMILES notation for tris(benzyl-dodecyl-dimethylazanium);tribromide?
The canonical SMILES for tris(benzyl-dodecyl-dimethylazanium);tribromide is CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Br-].[Br-].[Br-].
What is the InChIKey of tris(benzyl-dodecyl-dimethylazanium);tribromide?
The InChIKey is VCQIUBUGYUVDAY-UHFFFAOYSA-K. The full InChI is InChI=1S/3C21H38N.3BrH/c3*1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;;;/h3*13-15,17-18H,4-12,16,19-20H2,1-3H3;3*1H/q3*+1;;;/p-3.
What are the key properties of tris(benzyl-dodecyl-dimethylazanium);tribromide?
tris(benzyl-dodecyl-dimethylazanium);tribromide has a molecular weight of 1153.34 g/mol, XLogP of 9.56, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(benzyl-dodecyl-dimethylazanium);tribromide is sourced from PubChem (CID 155665719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).