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4-imino-5-oxo-3,,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinyli

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摘 要: 4-imino-5-oxo-3,,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,,7-disulfonic acid,Canonical SMILES: C1=CC(=CC=C1NN=C2C(=CC3=C(C2=N)C(=O)C(=NNC4=CC=C(C=C4)S(=O)(=O)CCOS(=O),(=O)O)C(=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(
[Synonyms]

[Structure]
 4-imino-5-oxo-3,,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinyli

[ Properties Computed from Structure]
Molecular Weight903.8888 [g/mol]
Molecular FormulaC26H25N5O19S6
XLogP-2.7
H-Bond Donor7
H-Bond Acceptor24
Rotatable Bond Count16
Exact Mass902.946798
MonoIsotopic Mass902.946798
Topological Polar Surface Area394
Heavy Atom Count56
Formal Charge0
Complexity2420
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count2
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-imino-5-oxo-3,
6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,
7-disulfonic acid
Canonical SMILES: C1=CC(=CC=C1NN=C2C(=CC3=C(C2=N)C(=O)C(=NNC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)
(=O)O)C(=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI: InChI=1/C26H25N5O19S6/c27-23-22-15(13-20(53(37,
38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,
44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,
36)12-10-50-56(46,47)48/h1-8,13-14,27-29H,9-12H2,(H,37,38,39)(H,40,41,
42)(H,43,44,45)(H,46,47,48)/b27-23-,30-24u,31-25u/f/h37,40,43,46H

 
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