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Basic Information
CAS No.: 26381-41-9
Name: BASIC BROWN 16
Molecular Structure:
Molecular Structure of 26381-41-9 (BASIC BROWN 16)
Formula: C19H21ClN4O
Molecular Weight: 356.8492
Synonyms: 2-Naphthalenaminium,8-[(4-aminophenyl)azo]-7-hydroxy-N,N,N-trimethyl-, chloride (9CI);Ammonium,[8-[(p-aminophenyl)azo]-7-hydroxy-2-naphthyl]trimethyl-, chloride (8CI);Arianor Mahogany;Arianor Mahogany 306002;Basic Brown 16;C.I. 12250;C.I.Basic Brown 16;
EINECS: 247-640-9
Boiling Point: 644.52℃[at 101 325 Pa]
Solubility: 2.281g/L at 20℃
PSA: 70.97000
LogP: 2.32490
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Specification

The IUPAC name of Basic brown 16 is [(8E)-8-[(4-aminophenyl)hydrazinylidene]-7-oxonaphthalen-2-yl]-trimethylazanium chloride . With the CAS registry number 26381-41-9, (8-((p-Aminophenyl)azo)-7-hydroxy-2-naphthyl)trimethylammonium chloride ; Ammonium, (8-((p-aminophenyl)azo)-7-hydroxy-2-naphthyl)trimethyl-, chloride ; 2-Naphthalenaminium, 8-((4-aminophenyl)azo)-7-hydroxy-N,N,N-trimethyl-, chloride . It is used as hair color formulation.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -2.57 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): -2.78 ; (4)ACD/LogD (pH 7.4): -2.47 ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 1 ; (8)ACD/KOC (pH 7.4): 1.2 ; (9)#H bond acceptors: 5 ; (10)#H bond donors: 3 ; (11)#Freely Rotating Bonds: 4 ; (12)Rotatable Bond Count: 3 ; (13)Tautomer Count: 13 ; (14)Exact Mass: 356.140389 ; (15)MonoIsotopic Mass: 356.140389 ; (16)Topological Polar Surface Area: 67.5 ; (17)Heavy Atom Count: 25 ; (18)Complexity: 526 ; (19)Defined Bond StereoCenter Count: 1 ; (20)Covalently-Bonded Unit Count: 2.

People can use the following data to convert to the molecule structure. SMILES: [Cl-].O=C3/C=C\c1c(cc(cc1)[N+](C)(C)C)/C3=N/Nc2ccc(N)cc2; InChI: InChI=1/C19H20N4O.ClH/c1-23(2,3)16-10-4-13-5-11-18(24)19(17(13)12-16)22-21-15-8-6-14(20)7-9-15;/h4-12H,1-3H3,(H2-,20,21,22,24);1H.