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23255-93-8 | 9H-Thioxanthen-9-one, 1-[[2-(diethylamino)ethyl]amino]-4-(hydroxymethyl)-, methanesulfonate (1:1)
CAS No: 23255-93-8 Catalog No: AG002MP2 MDL No:
Product Description
Catalog Number:
AG002MP2
Chemical Name:
9H-Thioxanthen-9-one, 1-[[2-(diethylamino)ethyl]amino]-4-(hydroxymethyl)-, methanesulfonate (1:1)
CAS Number:
23255-93-8
Molecular Formula:
C21H28N2O5S2
Molecular Weight:
452.5874
IUPAC Name:
diethyl-[2-[[4-(hydroxymethyl)-9-oxothioxanthen-1-yl]amino]ethyl]azanium;methanesulfonate
InChI:
InChI=1S/C20H24N2O2S.CH4O3S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20;1-5(2,3)4/h5-10,21,23H,3-4,11-13H2,1-2H3;1H3,(H,2,3,4)
InChI Key:
LOEQGPPJCCUXEJ-UHFFFAOYSA-N
SMILES:
CS(=O)(=O)O.CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)CO)CC
EC Number:
245-527-9
Properties
Complexity:
523
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
452.144g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
452.584g/mol
Monoisotopic Mass:
452.144g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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