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80568-50-9 | 1-(3-DIETHYLAMINOPROPYLAMINO)-2-METHOXY-4-METHYL-THIOXANTHEN-9-ONE MALEATE
CAS No: 80568-50-9 Catalog No: AG005KJ4 MDL No:
Product Description
Catalog Number:
AG005KJ4
Chemical Name:
1-(3-DIETHYLAMINOPROPYLAMINO)-2-METHOXY-4-METHYL-THIOXANTHEN-9-ONE MALEATE
CAS Number:
80568-50-9
Molecular Formula:
C26H32N2O6S
Molecular Weight:
500.6071
IUPAC Name:
(E)-but-2-enedioic acid;1-[3-(diethylamino)propylamino]-2-methoxy-4-methylthioxanthen-9-one
InChI:
InChI=1S/C22H28N2O2S.C4H4O4/c1-5-24(6-2)13-9-12-23-20-17(26-4)14-15(3)22-19(20)21(25)16-10-7-8-11-18(16)27-22;5-3(6)1-2-4(7)8/h7-8,10-11,14,23H,5-6,9,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChI Key:
VSXLRLYGUJJRAD-WLHGVMLRSA-N
SMILES:
OC(=O)/C=C\C(=O)O.CCN(CCCNc1c(OC)cc(c2c1c(=O)c1c(s2)cccc1)C)CC
NSC Number:
303771
Properties
Complexity:
604
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
500.198g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
500.61g/mol
Monoisotopic Mass:
500.198g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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