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ZINC02223473,,, :Molecular Weight355.49704 [g/mol]Molecular FormulaC

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摘 要:ZINC02223473,,, :Molecular Weight355.49704 [g/mol]Molecular FormulaC21H31N4O+H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count5Tautomer Count2Exact Mass355.249787MonoIsotopic Mass355.249787Topological Polar Surface Area61.5Heavy Atom Count26Formal
[Synonyms]
ZINC02223473


Properties Computed from Structure:Molecular Weight355.49704 [g/mol]Molecular FormulaC21H31N4O+H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count5Tautomer Count2Exact Mass355.249787MonoIsotopic Mass355.249787Topological Polar Surface Area61.5Heavy Atom Count26Formal Charge1Complexity531Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 3-(4-butanoylpiperazin-1-yl)-1-(2-methylpropyl)-6,
7-dihydro-5H-cyclopenta[d]pyridin-2-ium-4-carbonitrile
Canonical SMILES: CCCC(=O)N1CCN(CC1)C2=[NH+]C(=C3CCCC3=C2C#N)CC(C)C
InChI: InChI=1/C21H30N4O/c1-4-6-20(26)24-9-11-25(12-10-24)21-18(14-22)16-7-5-8-
17(16)19(23-21)13-15(2)3/h15H,4-13H2,1-3H3/p+1/fC21H31N4O/h23H/q+1


Compound Info:CID: 1855535  Create Date: 2005-07-13Parent CID: 661639

Similar Compounds: 59 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 32979055 - External ID: 1439431
   ZINC ( 1 )
SID: 2253661 - External ID: ZINC02223473

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2253661 - External ID: ZINC02223473

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1855535Molecular Weight355.49704 [g/mol]Molecular FormulaC21H31N4O+H-Bond Donor1H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC02223473,,,   :Molecular Weight355.49704 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight355.49704 [g/mol]
Molecular FormulaC21H31N4O+
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count2
Exact Mass355.249787
MonoIsotopic Mass355.249787
Topological Polar Surface Area61.5
Heavy Atom Count26
Formal Charge1
Complexity531
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: 3-(4-butanoylpiperazin-1-yl)-1-(2-methylpropyl)-6,
7-dihydro-5H-cyclopenta[d]pyridin-2-ium-4-carbonitrile
Canonical SMILES: CCCC(=O)N1CCN(CC1)C2=[NH+]C(=C3CCCC3=C2C#N)CC(C)C
InChI: InChI=1/C21H30N4O/c1-4-6-20(26)24-9-11-25(12-10-24)21-18(14-22)16-7-5-8-
17(16)19(23-21)13-15(2)3/h15H,4-13H2,1-3H3/p+1/fC21H31N4O/h23H/q+1

 
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