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[(1Z,3E)-6-acetyl-7-oxoocta-1,3,5-trienyl]-dimethylazanium,Canonical

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摘 要: [(1Z,3E)-6-acetyl-7-oxoocta-1,3,5-trienyl]-dimethylazanium,Canonical SMILES: CC(=O)C(=CC=CC=C[NH+](C)C)C(=O)C,Isomeric SMILES: CC(=O)C(=C\C=C\C=C/[NH+](C)C)C(=O)C,InChI: InChI=1/C12H17NO2/c1-10(14)12(11(2)15)8-6-5-7-9-13(3)4/h5-9H,,1-4H3/p+1/b6-5+,9
[Synonyms]

[Structure]
 [(1Z,3E)-6-acetyl-7-oxoocta-1,3,5-trienyl]-dimethylazanium,Canonical

[ Properties Computed from Structure]
Molecular Weight208.27682 [g/mol]
Molecular FormulaC12H18NO2+
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count5
Tautomer Count6
Exact Mass208.133754
MonoIsotopic Mass208.133754
Topological Polar Surface Area38.6
Heavy Atom Count15
Formal Charge1
Complexity307
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count2
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [(1Z,3E)-6-acetyl-7-oxoocta-1,3,5-trienyl]-dimethylazanium
Canonical SMILES: CC(=O)C(=CC=CC=C[NH+](C)C)C(=O)C
Isomeric SMILES: CC(=O)C(=C\C=C\C=C/[NH+](C)C)C(=O)C
InChI: InChI=1/C12H17NO2/c1-10(14)12(11(2)15)8-6-5-7-9-13(3)4/h5-9H,
1-4H3/p+1/b6-5+,9-7-/fC12H18NO2/h13H/q+1

 
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