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3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amin

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摘 要: 3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;,sulfuric acid,Canonical SMILES: CN(C)CCC=C1C2=C(C=C(C=C2)OC)SC3=C1C=C(C=C3)Cl.OS(=O)(=O)O,InChI: InChI=1/C19H20ClNOS.H2O4S/c1-21(2)10-4-5-15-16-8-7-14(22-3)12-19(16)23-,18-9-6-1
[Synonyms]

[Structure]
 3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amin

[ Properties Computed from Structure]
Molecular Weight443.96468 [g/mol]
Molecular FormulaC19H22ClNO5S2
XLogP4.707
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count4
Exact Mass443.062792
MonoIsotopic Mass443.062792
Topological Polar Surface Area87.1
Heavy Atom Count28
Formal Charge0
Complexity509
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count2

[ Descriptors Computed from Structure]
IUPAC Name: 3-(2-chloro-6-methoxythioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;
sulfuric acid
Canonical SMILES: CN(C)CCC=C1C2=C(C=C(C=C2)OC)SC3=C1C=C(C=C3)Cl.OS(=O)(=O)O
InChI: InChI=1/C19H20ClNOS.H2O4S/c1-21(2)10-4-5-15-16-8-7-14(22-3)12-19(16)23-
18-9-6-13(20)11-17(15)18;1-5(2,3)4/h5-9,11-12H,4,10H2,1-3H3;(H2,1,2,3,
4)/f/h;1-2H

 
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