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3613-13-6 | 9H-Thioxanthene-4-carboxaldehyde, 1-[[2-(diethylamino)ethyl]amino]-9-oxo-
CAS No: 3613-13-6 Catalog No: AG003AEG MDL No:MFCD20269509
Product Description
Catalog Number:
AG003AEG
Chemical Name:
9H-Thioxanthene-4-carboxaldehyde, 1-[[2-(diethylamino)ethyl]amino]-9-oxo-
CAS Number:
3613-13-6
Molecular Formula:
C20H22N2O2S
Molecular Weight:
354.4659
MDL Number:
MFCD20269509
IUPAC Name:
1-[2-(diethylamino)ethylamino]-9-oxothioxanthene-4-carbaldehyde
InChI:
InChI=1S/C20H22N2O2S/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/h5-10,13,21H,3-4,11-12H2,1-2H3
InChI Key:
DRILSYDEPQSKEK-UHFFFAOYSA-N
SMILES:
CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C=O)CC
UNII:
2G76WPX13H
NSC Number:
166367
Properties
Complexity:
469
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
354.14g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
354.468g/mol
Monoisotopic Mass:
354.14g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
74.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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