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7-iodopyrido[1,2-b]isoquinolin-5-ium,Canonical SMILES: C1=CC=[N+]2C=C

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摘 要: 7-iodopyrido[1,2-b]isoquinolin-5-ium,Canonical SMILES: C1=CC=[N+]2C=C3C(=CC2=C1)C=CC=C3I,InChI: InChI=1/C13H9IN/c14-13-6-3-4-10-8-11-5-1-2-7-15(11)9-12(10)13/h1-9H/q+1,Molecular Weight306.12173 [g/mol]Molecular FormulaC13H9IN+H-Bond Donor0H-Bond Acc
[Synonyms]

[Structure]
 7-iodopyrido[1,2-b]isoquinolin-5-ium,Canonical SMILES: C1=CC=[N+]2C=C

[ Properties Computed from Structure]
Molecular Weight306.12173 [g/mol]
Molecular FormulaC13H9IN+
H-Bond Donor0
H-Bond Acceptor0
Rotatable Bond Count0
Exact Mass305.977967
MonoIsotopic Mass305.977967
Topological Polar Surface Area4.1
Heavy Atom Count15
Formal Charge1
Complexity231
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: 7-iodopyrido[1,2-b]isoquinolin-5-ium
Canonical SMILES: C1=CC=[N+]2C=C3C(=CC2=C1)C=CC=C3I
InChI: InChI=1/C13H9IN/c14-13-6-3-4-10-8-11-5-1-2-7-15(11)9-12(10)13/h1-9H/q+1

 
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