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C2a Cusparine,AIDS210332,AIDS-210332,Quinolinium, 2-[2-(1,3-benzodioxo

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摘 要:C2a Cusparine,AIDS210332,AIDS-210332,Quinolinium, 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-1-methyl-, 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-1-methylquinolin-1-ium,Canonical SMILES: C[N+]1=C(C=C(C2=CC=CC=C21)OC)CCC3=CC4=C(C=C3)OCO4,InChI: InC
[Synonyms]
C2a Cusparine
AIDS210332
AIDS-210332
Quinolinium, 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-1-methyl-

[Structure]
C2a Cusparine,AIDS210332,AIDS-210332,Quinolinium, 2-[2-(1,3-benzodioxo

[ Properties Computed from Structure]
Molecular Weight322.3777 [g/mol]
Molecular FormulaC20H20NO3+
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count2
Exact Mass322.144319
MonoIsotopic Mass322.144319
Topological Polar Surface Area31.6
Heavy Atom Count24
Formal Charge1
Complexity418
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: 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-1-methylquinolin-1-ium
Canonical SMILES: C[N+]1=C(C=C(C2=CC=CC=C21)OC)CCC3=CC4=C(C=C3)OCO4
InChI: InChI=1/C20H20NO3/c1-21-15(12-19(22-2)16-5-3-4-6-17(16)21)9-7-14-8-10-
18-20(11-14)24-13-23-18/h3-6,8,10-12H,7,9,13H2,1-2H3/q+1

 
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