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80724-20-5

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Basic Information
CAS No.: 80724-20-5
Name: TRITC
Molecular Structure:
Molecular Structure of 80724-20-5 (TRITC)
Formula: C25H21N3O3S
Molecular Weight: 443.52
Synonyms: TetramethylrhodamineB isothiocyanate;Tetramethylrhodamine-6-isothiocyanate;6-TRITC;
Density: 1.1871 (rough estimate)
Solubility: at 25 deg C (mg/L): 292.6
Appearance: brown Powder
Hazard Symbols: HarmfulXn
Risk Codes:  Xn:;
">  Xn:;
Safety: 61
PSA: 104.20000
LogP: 4.76390
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Specification

The Tetramethylrhodamine isothiocyanate, with cas registry number 80724-20-5, has the systematic name of 2-[6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl]-4-isothiocyanatobenzoate. And its IUPAC name is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-isothiocyanatobenzoate.

Physical properties about this chemical are: (1)XLogP3-AA:5.1; (2)H-Bond:Donor:0; (3)H-Bond:Acceptor:5; (4)Rotatable:Bond:Count:3; (5)Exact:Mass:443.130362; (6)MonoIsotopic:Mass:443.130362; (7)Topological:Polar:Surface:Area:100; (8)Heavy:Atom:Count:32; (9)Formal:Charge:0; (10)Complexity:904; (11)Isotope:Atom:Count:0; (12)Defined:Atom:StereoCenter:Count:0; (13)Undefined:Atom:StereoCenter:Count:0; (14)Defined:Bond:StereoCenter:Count:0; (15)Undefined:Bond:StereoCenter:Count:0; (16)Covalently-Bonded:Unit:Count:1.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]C(=O)c4ccc(\N=C=S)cc4C=1c3c(OC=2C=1\C=C/C(=[N+](/C)C)/C=2)cc(cc3)N(C)C
(2)InChI: InChI=1/C25H21N3O3S/c1-27(2)16-6-9-19-22(12-16)31-23-13-17(28(3)4)7-10-20(23)24(19)21-11-15(26-14-32)5-8-18(21)25(29)30/h5-13H,1-4H3
(3)InChIKey: OBYNJKLOYWCXEP-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C25H21N3O3S/c1-27(2)16-6-9-19-22(12-16)31-23-13-17(28(3)4)7-10-20(23)24(19)21-11-15(26-14-32)5-8-18(21)25(29)30/h5-13H,1-4H3
(5)Std. InChIKey: OBYNJKLOYWCXEP-UHFFFAOYSA-N