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ZINC03258120,,, :Molecular Weight284.37608 [g/mol]Molecular FormulaC

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摘 要:ZINC03258120,,, :Molecular Weight284.37608 [g/mol]Molecular FormulaC17H22N3O+H-Bond Donor1H-Bond Acceptor2Rotatable Bond Count3Exact Mass284.176287MonoIsotopic Mass284.176287Topological Polar Surface Area48.5Heavy Atom Count21Formal Charge1Complexi
[Synonyms]
ZINC03258120


Properties Computed from Structure:Molecular Weight284.37608 [g/mol]Molecular FormulaC17H22N3O+H-Bond Donor1H-Bond Acceptor2Rotatable Bond Count3Exact Mass284.176287MonoIsotopic Mass284.176287Topological Polar Surface Area48.5Heavy Atom Count21Formal Charge1Complexity434Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (E)-2-cyano-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-phenylprop-2-
enamide
Canonical SMILES: C[NH+]1CCC(CC1)N(C)C(=O)C(=CC2=CC=CC=C2)C#N
Isomeric SMILES: C[NH+]1CCC(CC1)N(C)C(=O)/C(=C/C2=CC=CC=C2)/C#N
InChI: InChI=1/C17H21N3O/c1-19-10-8-16(9-11-19)20(2)17(21)15(13-18)12-14-6-4-3-
5-7-14/h3-7,12,16H,8-11H2,1-2H3/p+1/b15-12+/fC17H22N3O/h19H/q+1


Compound Info:CID: 2374866  Create Date: 2005-07-15Parent CID: 2374867

Similar Compounds: 189 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30456502 - External ID: 1773996
   ZINC ( 1 )
SID: 2789489 - External ID: ZINC03258120

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2789489 - External ID: ZINC03258120

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2374866Molecular Weight284.37608 [g/mol]Molecular FormulaC17H22N3O+H-Bond Donor1H-Bond Acceptor2  Links
Chemical Structure Search

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[Structure]
ZINC03258120,,,   :Molecular Weight284.37608 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight284.37608 [g/mol]
Molecular FormulaC17H22N3O+
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count3
Exact Mass284.176287
MonoIsotopic Mass284.176287
Topological Polar Surface Area48.5
Heavy Atom Count21
Formal Charge1
Complexity434
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (E)-2-cyano-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-phenylprop-2-
enamide
Canonical SMILES: C[NH+]1CCC(CC1)N(C)C(=O)C(=CC2=CC=CC=C2)C#N
Isomeric SMILES: C[NH+]1CCC(CC1)N(C)C(=O)/C(=C/C2=CC=CC=C2)/C#N
InChI: InChI=1/C17H21N3O/c1-19-10-8-16(9-11-19)20(2)17(21)15(13-18)12-14-6-4-3-
5-7-14/h3-7,12,16H,8-11H2,1-2H3/p+1/b15-12+/fC17H22N3O/h19H/q+1

 
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