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(Z)-3-(5-bromofuran-2-yl)-1-[4-[(Z)-3-phenylprop-2-enyl]piperazin-4-i

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摘 要: (Z)-3-(5-bromofuran-2-yl)-1-[4-[(Z)-3-phenylprop-2-enyl]piperazin-4-ium-,1-yl]prop-2-en-1-one,Canonical SMILES: C1CN(CC[NH+]1CC=CC2=CC=CC=C2)C(=O)C=CC3=CC=C(O3)Br,Isomeric SMILES: C1CN(CC[NH+]1C\C=C/C2=CC=CC=C2)C(=O)\C=C/C3=CC=C(O3)Br,InChI: InChI=1
[Synonyms]

[Structure]
 (Z)-3-(5-bromofuran-2-yl)-1-[4-[(Z)-3-phenylprop-2-enyl]piperazin-4-i

[ Properties Computed from Structure]
Molecular Weight402.30488 [g/mol]
Molecular FormulaC20H22BrN2O2+
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count5
Exact Mass401.086466
MonoIsotopic Mass401.086466
Topological Polar Surface Area37.9
Heavy Atom Count25
Formal Charge1
Complexity480
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: (Z)-3-(5-bromofuran-2-yl)-1-[4-[(Z)-3-phenylprop-2-enyl]piperazin-4-ium-
1-yl]prop-2-en-1-one
Canonical SMILES: C1CN(CC[NH+]1CC=CC2=CC=CC=C2)C(=O)C=CC3=CC=C(O3)Br
Isomeric SMILES: C1CN(CC[NH+]1C\C=C/C2=CC=CC=C2)C(=O)\C=C/C3=CC=C(O3)Br
InChI: InChI=1/C20H21BrN2O2/c21-19-10-8-18(25-19)9-11-20(24)23-15-13-22(14-16-
23)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2/p+1/b7-4-,
11-9-/fC20H22BrN2O2/h22H/q+1

 
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