Name: Bephenium hydroxynaphthoate
SKU: 3818-50-6

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Basic Information

Molecular Structure:
CAS No.:	3818-50-6
Name:	Bephenium hydroxynaphthoate

Formula:	C₂₈H₂₉NO₄
Molecular Weight:	443.543
Synonyms:	Naphthammon;Naphthammonum;Hydorxynaphtoate de bephenium [INN-French];benzyl-dimethyl-(2-phenoxyethyl)azanium; 3-hydroxynaphthalene-2-carboxylate;Bephenium hydroxynaphthoate [BAN:INN];Frantin;Hidroxinaftoato de befenio [INN-Spanish];Benzyldimethyl(2-phenoxyethyl)ammonium 3-hydroxy-2-naphthoate (1:1);Benzyldimethyl(2-phenoxyethyl)ammonium-3-hydroxy-2-naphthoate;Befenium;Benzenemethanaminium,N,N-dimethyl-N-(2- phenoxyethyl)-,salt with 3-hydroxy-2-naphthalenecarboxylic acid (1:1);Alcopar;Nemex;Naphtamone;Benzenemethanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, salt with 3-hydroxy-2-naphthalenecarboxylic acid (1:1);Alcopara;Bephenii hydroxynaphthoas [INN-Latin];
EINECS:	223-306-8
Melting Point:	170-171°
PSA:	69.59000
LogP:	4.25090

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Specification

The Bephenium hydroxynaphthoate, with the CAS registry number 3818-50-6, is also known as N-benzyl-N,N-dimethyl-2-phenoxyethanaminium 3-hydroxynaphthalene-2-carboxylate. Its molecular formula is C₂₈H₂₉NO₄ and its IUPAC name is benzyl-dimethyl-(2-phenoxyethyl)azanium; 3-hydroxynaphthalene-2-carboxylate. Additionally, its classification codes are Anthelmintics; Anti-Infective Agents; Antiparasitic Agents.

Other characteristics of the Bephenium hydroxynaphthoate can be summarised as followings: (1)ACD/LogP: -0.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.49; (4)ACD/LogD (pH 7.4): -0.49; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.82; (8)ACD/KOC (pH 7.4): 12.82; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 9.23 Å².

You can still convert the following datas into molecular structure:
1.SMILES: [O-]C(=O)c2cc1c(cccc1)cc2O.O(c1ccccc1)CC[N+](Cc2ccccc2)(C)C
2.InChI: InChI=1/C17H22NO.C11H8O3/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h3-12H,13-15H2,1-2H3;1-6,12H,(H,13,14)/q+1;/p-1
3.InChIKey: PMPQCPQAHTXCDK-REWHXWOFAU