Benzethonium

Details

• Internal ID: 37a98163-0443-43a3-8426-fc424f7aeabc
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
• SMILES (Canonical): CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2
• SMILES (Isomeric): CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2
• InChI: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
• InChI Key: SIYLLGKDQZGJHK-UHFFFAOYSA-N
• Popularity: 319 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂NO₂+
• Molecular Weight: 412.60 g/mol
• Exact Mass: 412.321554582 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 6.70

Synonyms

• benzethonium hydroxide
• Benzethonium ion
• Benzethonium cation
• 10172-60-8
• Benzothonium
• UNII-1VU15B70BP
• Solamine
• 1VU15B70BP
• Benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)ammonium
• Ammonium, benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-
• Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)
• benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
• CHEMBL221753
• benzyl-dimethyl-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium
• BENZENEMETHANAMINIUM, N,N-DIMETHYL-N-(2-(2-(4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY)ETHOXY)ETHYL)-
• NCGC00016373-03
• CAS-121-54-0
• BztCl
• Spectrum_000072
• benzethonium hydrochloride
• Prestwick0_000708
• Prestwick1_000708
• Prestwick2_000708
• Prestwick3_000708
• Spectrum2_000134
• Spectrum3_000313
• Spectrum4_000248
• Spectrum5_000858
• cid_8478
• BENZOTHONIUM [VANDF]
• BSPBio_000895
• BSPBio_001906
• KBioGR_000656
• KBioSS_000472
• BENZETHONIUM [WHO-DD]
• DivK1c_000775
• SCHEMBL122985
• SPBio_000208
• SPBio_002816
• BPBio1_000985
• CHEMBL1182210
• DTXSID5046984
• CHEBI:94725
• KBio1_000775
• KBio2_000472
• KBio2_003040
• KBio2_005608
• KBio3_001406
• NINDS_000775
• SIYLLGKDQZGJHK-UHFFFAOYSA-N
• BDBM50203812
• AKOS022098568
• DB11125
• IDI1_000775
• QTL1_000012
• NCGC00016373-01
• NCGC00016373-02
• NCGC00016373-04
• NCGC00016373-05
• NCGC00016373-07
• NCGC00016373-09
• NCI60_001693
• SBI-0051292.P003
• AB00053793
• A19421
• AB00053793_12
• AB00053793_13
• BRD-K72723676-003-10-3
• Q27166518
• 2-(2-(4-diisobutylphenoxy)ethoxy)ethyl)dimethylbenzylammoniumchloride
• dimethyl-(phenylmethyl)-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]ammonium
• N-benzyl-N,N-dimethyl-2-(2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethanaminium

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	199.5 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	99.27%	92.51%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	98.46%	94.62%
CHEMBL240	Q12809	HERG	95.37%	89.76%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	95.10%	92.67%
CHEMBL2581	P07339	Cathepsin D	94.21%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.86%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.17%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.52%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.97%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.91%	94.23%
CHEMBL1980	Q14524	Sodium channel protein type V alpha subunit	85.56%	92.50%
CHEMBL1907	P15144	Aminopeptidase N	83.88%	93.31%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.51%	97.33%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.65%	80.78%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.55%	96.37%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.06%	94.00%

Plants that contains it

• Annona glabra
• Annona muricata
• Annona reticulata
• Uvaria chamae

Cross-Links

• PubChem: 2335
• LOTUS: LTS0114900
• wikiData: Q27166518