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115534-33-3

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Basic Information
CAS No.: 115534-33-3
Name: TMA-DPH
Molecular Structure:
Molecular Structure of 115534-33-3 (TMA-DPH)
Formula: C28H31NO3S
Molecular Weight: 461.62
Synonyms: N,N,N-Trimethyl-4-(6-phenyl-1,3,5-hexatrien-1-yl)phenylammoniump-toluenesulfonate;
Melting Point: 237 °C (dec.)(lit.)
Solubility: soluble in DMF
Hazard Symbols: ToxicT
Risk Codes: 61
Safety: 53-45
PSA: 65.58000
LogP: 7.14600
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Specification

The TMA-DPH, with the CAS registry number of 115534-33-3, is also known as 1-(4-Trimethylammoniophenyl)-6-phenyl-1, 3, 5-hexatriene p-toluenesulfonate. This chemical's molecular formula is C28H31NO3S and molecular weight is 461.62. What's more, its systematic name is called N, N, N-trimethyl-4-[(1E, 3E, 5E)-6-phenylhexa-1, 3, 5-trien-1-yl]anilinium 4-methylbenzenesulfonate. Besides, it should be stored at -20 °C.

Physical properties about TMA-DPH are: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.64; (4)ACD/LogD (pH 7.4): 0.64; (5)ACD/BCF (pH 5.5): 1.81; (6)ACD/BCF (pH 7.4): 1.81; (7)ACD/KOC (pH 5.5): 53.21; (8)ACD/KOC (pH 7.4): 53.21; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 65.58 Å2.

When you are using this chemical, please be cautious about it as th e following:
As a chemical, it may cause damage to health at low levels. In addition, this chemical may cause harm to the unborn child. And it was not recommended for interior use on large surface areas. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1) SMILES: [O-]S(=O)(=O)c1ccc(cc1)C.C(/c1ccc(cc1)[N+](C)(C)C)=C\C=C\C=C\c2ccccc2
(2) InChI: InChI=1/C21H24N.C7H8O3S/c1-22(2,3)21-17-15-20(16-18-21)14-8-5-4-7-11-19-12-9-6-10-13-19;1-6-2-4-7(5-3-6)11(8,9)10/h4-18H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b5-4+,11-7+,14-8+;
(3) InChIKey: ZKARERKEBVSZCX-SIRDICQHBM