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ZINC03242730,,, :Molecular Weight334.43322 [g/mol]Molecular FormulaC

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摘 要:ZINC03242730,,, :Molecular Weight334.43322 [g/mol]Molecular FormulaC18H28N3O3+H-Bond Donor3H-Bond Acceptor3Rotatable Bond Count4Tautomer Count3Exact Mass334.213067MonoIsotopic Mass334.213067Topological Polar Surface Area103Heavy Atom Count24Formal
[Synonyms]
ZINC03242730


Properties Computed from Structure:Molecular Weight334.43322 [g/mol]Molecular FormulaC18H28N3O3+H-Bond Donor3H-Bond Acceptor3Rotatable Bond Count4Tautomer Count3Exact Mass334.213067MonoIsotopic Mass334.213067Topological Polar Surface Area103Heavy Atom Count24Formal Charge1Complexity447Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 4-[[2-(2,2,6,
6-tetramethylpiperidin-1-ium-4-yl)azaniumylacetyl]amino]benzoate
Canonical SMILES: CC1(CC(CC([NH2+]1)(C)C)[NH2+]CC(=O)NC2=CC=C(C=C2)C(=O)[O-])C
InChI: InChI=1/C18H27N3O3/c1-17(2)9-14(10-18(3,
4)21-17)19-11-15(22)20-13-7-5-12(6-8-13)16(23)24/h5-8,14,19,21H,9-11H2,
1-4H3,(H,20,22)(H,23,24)/p+1/fC18H28N3O3/h19-21H/q+1


Compound Info:CID: 2360192  Create Date: 2005-07-15Parent CID: 2360193

Similar Compounds: 348 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30445499 - External ID: 1762989
   ZINC ( 1 )
SID: 2774575 - External ID: ZINC03242730

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2774575 - External ID: ZINC03242730

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2360192Molecular Weight334.43322 [g/mol]Molecular FormulaC18H28N3O3+H-Bond Donor3H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC03242730,,,   :Molecular Weight334.43322 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight334.43322 [g/mol]
Molecular FormulaC18H28N3O3+
H-Bond Donor3
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count3
Exact Mass334.213067
MonoIsotopic Mass334.213067
Topological Polar Surface Area103
Heavy Atom Count24
Formal Charge1
Complexity447
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-[[2-(2,2,6,
6-tetramethylpiperidin-1-ium-4-yl)azaniumylacetyl]amino]benzoate
Canonical SMILES: CC1(CC(CC([NH2+]1)(C)C)[NH2+]CC(=O)NC2=CC=C(C=C2)C(=O)[O-])C
InChI: InChI=1/C18H27N3O3/c1-17(2)9-14(10-18(3,
4)21-17)19-11-15(22)20-13-7-5-12(6-8-13)16(23)24/h5-8,14,19,21H,9-11H2,
1-4H3,(H,20,22)(H,23,24)/p+1/fC18H28N3O3/h19-21H/q+1

 
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