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N,N,N',N'-tetramethyl-6-nitro-3H-phenothiazine-3,7-diamine,Canonical

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摘 要: N,N,N',N'-tetramethyl-6-nitro-3H-phenothiazine-3,7-diamine,Canonical SMILES: CN(C)C1C=CC2=NC3=C(C(=C(C=C3)N(C)C)[N+](=O)[O-])SC2=C1,InChI: InChI=1/C16H18N4O2S/c1-18(2)10-5-6-11-14(9-10)23-16-12(17-11)7-8-13(19,(3)4)15(16)20(21)22/h5-10H,1-4H3,Molecu
[Synonyms]

[Structure]
 N,N,N',N'-tetramethyl-6-nitro-3H-phenothiazine-3,7-diamine,Canonical

[ Properties Computed from Structure]
Molecular Weight330.40472 [g/mol]
Molecular FormulaC16H18N4O2S
XLogP2.1
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count2
Exact Mass330.115047
MonoIsotopic Mass330.115047
Topological Polar Surface Area62
Heavy Atom Count23
Formal Charge0
Complexity579
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N,N,N',N'-tetramethyl-6-nitro-3H-phenothiazine-3,7-diamine
Canonical SMILES: CN(C)C1C=CC2=NC3=C(C(=C(C=C3)N(C)C)[N+](=O)[O-])SC2=C1
InChI: InChI=1/C16H18N4O2S/c1-18(2)10-5-6-11-14(9-10)23-16-12(17-11)7-8-13(19
(3)4)15(16)20(21)22/h5-10H,1-4H3

 
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