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ZINC03286576,,, :Molecular Weight342.48668 [g/mol]Molecular FormulaC

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摘 要:ZINC03286576,,, :Molecular Weight342.48668 [g/mol]Molecular FormulaC12H22N8S2+2H-Bond Donor2H-Bond Acceptor2Rotatable Bond Count4Exact Mass342.140884MonoIsotopic Mass342.140884Topological Polar Surface Area46.6Heavy Atom Count22Formal Charge2Comple
[Synonyms]
ZINC03286576


Properties Computed from Structure:Molecular Weight342.48668 [g/mol]Molecular FormulaC12H22N8S2+2H-Bond Donor2H-Bond Acceptor2Rotatable Bond Count4Exact Mass342.140884MonoIsotopic Mass342.140884Topological Polar Surface Area46.6Heavy Atom Count22Formal Charge2Complexity467Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 4-methyl-2-[[4-[(4-methyl-5-sulfanylidene-1,2,
4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,
4-triazole-3-thione
Canonical SMILES: CN1C=NN(C1=S)C[NH+]2CC[NH+](CC2)CN3C(=S)N(C=N3)C
InChI: InChI=1/C12H20N8S2/c1-15-7-13-19(11(15)21)9-17-3-5-18(6-4-17)10-20-12
(22)16(2)8-14-20/h7-8H,3-6,9-10H2,1-2H3/p+2/fC12H22N8S2/h17-18H/q+2


Compound Info:CID: 2402074  Create Date: 2005-07-15Parent CID: 2402075

Similar Compounds: 2 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30604362 - External ID: 1793817
   ZINC ( 1 )
SID: 2816791 - External ID: ZINC03286576

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2816791 - External ID: ZINC03286576

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2402074Molecular Weight342.48668 [g/mol]Molecular FormulaC12H22N8S2+2H-Bond Donor2H-Bond Acceptor2  Links
Chemical Structure Search

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[Structure]
ZINC03286576,,,   :Molecular Weight342.48668 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight342.48668 [g/mol]
Molecular FormulaC12H22N8S2+2
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count4
Exact Mass342.140884
MonoIsotopic Mass342.140884
Topological Polar Surface Area46.6
Heavy Atom Count22
Formal Charge2
Complexity467
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-methyl-2-[[4-[(4-methyl-5-sulfanylidene-1,2,
4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,
4-triazole-3-thione
Canonical SMILES: CN1C=NN(C1=S)C[NH+]2CC[NH+](CC2)CN3C(=S)N(C=N3)C
InChI: InChI=1/C12H20N8S2/c1-15-7-13-19(11(15)21)9-17-3-5-18(6-4-17)10-20-12
(22)16(2)8-14-20/h7-8H,3-6,9-10H2,1-2H3/p+2/fC12H22N8S2/h17-18H/q+2

 
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