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16170-88-0 | Benzenesulfonic acid, 4-hydroxy-2-methyl-5-(1-methylethyl)-, compd. with 1-[[2-(diethylamino)ethyl]amino]-4-methyl-9H-thioxanthen-9-one (1:1)
CAS No: 16170-88-0 Catalog No: AG001VU7 MDL No:
Product Description
Catalog Number:
AG001VU7
Chemical Name:
Benzenesulfonic acid, 4-hydroxy-2-methyl-5-(1-methylethyl)-, compd. with 1-[[2-(diethylamino)ethyl]amino]-4-methyl-9H-thioxanthen-9-one (1:1)
CAS Number:
16170-88-0
Molecular Formula:
C30H38N2O5S2
Molecular Weight:
570.7631
IUPAC Name:
1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one;4-hydroxy-2-methyl-5-propan-2-ylbenzenesulfonic acid
InChI:
InChI=1S/C20H24N2OS.C10H14O4S/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20;1-6(2)8-5-10(15(12,13)14)7(3)4-9(8)11/h6-11,21H,4-5,12-13H2,1-3H3;4-6,11H,1-3H3,(H,12,13,14)
InChI Key:
RSTDJYGDTNRVHD-UHFFFAOYSA-N
SMILES:
CC(c1cc(c(cc1O)C)S(=O)(=O)O)C.CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC
NSC Number:
24953
Properties
Complexity:
730
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
570.222g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
570.763g/mol
Monoisotopic Mass:
570.222g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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