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93777-64-1 | Tri(methyl)(alpha-methyl-10H-phenothiazin-10-ylethyl)ammonium toluene-p-sulphonate
CAS No: 93777-64-1 Catalog No: AG006E99 MDL No:
Product Description
Catalog Number:
AG006E99
Chemical Name:
Tri(methyl)(alpha-methyl-10H-phenothiazin-10-ylethyl)ammonium toluene-p-sulphonate
CAS Number:
93777-64-1
Molecular Formula:
C25H30N2O3S2
Molecular Weight:
470.6473
IUPAC Name:
4-methylbenzenesulfonate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium
InChI:
InChI=1S/C18H23N2S.C7H8O3S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19;1-6-2-4-7(5-3-6)11(8,9)10/h5-12,14H,13H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
WXNJBWJUHUARBV-UHFFFAOYSA-M
SMILES:
CC([N+](C)(C)C)CN1c2ccccc2Sc2c1cccc2.Cc1ccc(cc1)S(=O)(=O)[O-]
EC Number:
298-096-4
Properties
Complexity:
523
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
470.17g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
470.646g/mol
Monoisotopic Mass:
470.17g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
94.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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