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Basic Information
CAS No.: 52336-53-5
Name: BenzeneethanaMiniuM,3,4-dihydroxy-N,N,N-triMethyl-, iodide
Article Data: 2
Molecular Structure:
Molecular Structure of 52336-53-5 (BenzeneethanaMiniuM,3,4-dihydroxy-N,N,N-triMethyl-, iodide)
Formula: C11H18INO2
Molecular Weight: 323.174
Synonyms: Benzeneethanaminium,3,4-dihydroxy-N,N,N-trimethyl-, iodide (9CI);
PSA: 40.46000
LogP: -1.64950
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Specification

The Benzeneethanaminium, 3,4-dihydroxy-N,N,N-trimethyl-, iodide is an organic compound with the molecular formula C11H18INO2. The IUPAC name of this product is 2-(3,4-dihydroxyphenyl)ethyl-trimethylazanium iodide. With the CAS registry number 52336-53-5, it is also named as 3,4-Dihydroxy-N,N,N-trimethylbenzeneethanaminium iodide. In addition, the price of this product changes with the market. And it shou be avoided direct sunshine.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -3.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.04; (4)ACD/LogD (pH 7.4): -3.02; (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; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Rotatable Bond Count: 3; (13)Tautomer Count: 18; (14)Exact Mass: 323.038222; (15)MonoIsotopic Mass: 323.038222; (16)Topological Polar Surface Area: 40.5; (17)Heavy Atom Count: 15; (18)Complexity: 177.

People can use the following data to convert to the molecule structure.
1. SMILES: [I-].Oc1ccc(cc1O)CC[N+](C)(C)C;
2. InChI: InChI=1/C11H17NO2.HI/c1-12(2,3)7-6-9-4-5-10(13)11(14)8-9;/h4-5,8H,6-7H2,1-3H3,(H-,13,14);1H;
3. InChIKey: STRPASWIRWRZKX-UHFFFAOYAQ.