benzyl-[2-(butyliminomethylideneamino)ethyl]-diethylazanium bromide

C18H30BrN3 — CID 134915128

IUPACbenzyl-[2-(butyliminomethylideneamino)ethyl]-diethylazanium bromide
SMILESCCCCN=C=NCC[N+](CC)(CC)Cc1ccccc1.[Br-]
InChIInChI=1S/C18H30N3.BrH/c1-4-7-13-19-17-20-14-15-21(5-2,6-3)16-18-11-9-8-10-12-18;/h8-12H,4-7,13-16H2,1-3H3;1H/q+1;/p-1
InChIKeyGTLWWJGWSUGUBD-UHFFFAOYSA-M
MW368.36 g/mol
LogP1.02
Rot. Bonds10

About benzyl-[2-(butyliminomethylideneamino)ethyl]-diethylazanium bromide

benzyl-[2-(butyliminomethylideneamino)ethyl]-diethylazanium bromide (PubChem CID 134915128) has the molecular formula C18H30BrN3 and a molecular weight of 368.36 g/mol. Its IUPAC name is benzyl-[2-(butyliminomethylideneamino)ethyl]-diethylazanium bromide.

Molecular Properties

Compound Namebenzyl-[2-(butyliminomethylideneamino)ethyl]-diethylazanium bromide
PubChem CID134915128
Molecular FormulaC18H30BrN3
Molecular Weight368.36 g/mol
Exact Mass367.16
IUPAC Namebenzyl-[2-(butyliminomethylideneamino)ethyl]-diethylazanium bromide
SMILESCCCCN=C=NCC[N+](CC)(CC)Cc1ccccc1.[Br-]
InChIInChI=1S/C18H30N3.BrH/c1-4-7-13-19-17-20-14-15-21(5-2,6-3)16-18-11-9-8-10-12-18;/h8-12H,4-7,13-16H2,1-3H3;1H/q+1;/p-1
InChIKeyGTLWWJGWSUGUBD-UHFFFAOYSA-M
XLogP1.02
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-diethyl-octylazanium bromide
CID 71430300
dibenzyl-ethyl-propylazanium
CID 130331727
tris(benzyl(triethyl)azanium);tribromide
CID 86596066
benzyl(tributyl)azanium;bromide;hydrate
CID 156632314
benzyl-diethyl-tetradecylazanium;N,N-dimethylmethanamine;bromide;hydrochloride
CID 173100676
dibenzyl(dihexyl)azanium bromide
CID 87778689
tribenzyl(tetradecyl)azanium bromide
CID 87777599
benzyl(triheptyl)azanium bromide
CID 88807131
N-butyl-N'-(2-phenylmethoxyethyl)methanediimine
CID 132515035
azane;benzyl(triethyl)azanium;bromide;dihydrobromide
CID 172701063
dibenzyl(dipropyl)azanium iodide
CID 87776687
benzyl-heptadecyl-dipropylazanium
CID 160895154

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(butyliminomethylideneamino)ethyl]-diethylazanium bromide?
The IUPAC name of benzyl-[2-(butyliminomethylideneamino)ethyl]-diethylazanium bromide (CID 134915128) is benzyl-[2-(butyliminomethylideneamino)ethyl]-diethylazanium bromide.
What is the SMILES notation for benzyl-[2-(butyliminomethylideneamino)ethyl]-diethylazanium bromide?
The canonical SMILES for benzyl-[2-(butyliminomethylideneamino)ethyl]-diethylazanium bromide is CCCCN=C=NCC[N+](CC)(CC)Cc1ccccc1.[Br-].
What is the InChIKey of benzyl-[2-(butyliminomethylideneamino)ethyl]-diethylazanium bromide?
The InChIKey is GTLWWJGWSUGUBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30N3.BrH/c1-4-7-13-19-17-20-14-15-21(5-2,6-3)16-18-11-9-8-10-12-18;/h8-12H,4-7,13-16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-[2-(butyliminomethylideneamino)ethyl]-diethylazanium bromide?
benzyl-[2-(butyliminomethylideneamino)ethyl]-diethylazanium bromide has a molecular weight of 368.36 g/mol, XLogP of 1.02, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(butyliminomethylideneamino)ethyl]-diethylazanium bromide is sourced from PubChem (CID 134915128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).