General Information of the Compound
Compound ID
CP0391105
Compound Name
4-[(E)-2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;iodide
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Structure
Formula
C22H22FIN2
Molecular Weight
460.334
Canonical SMILES
[I-].CN(C)c1ccc(\C=C\c2cc[n+](Cc3ccc(F)cc3)cc2)cc1
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InChI
InChI=1S/C22H22FN2.HI/c1-24(2)22-11-7-18(8-12-22)3-4-19-13-15-25(16-14-19)17-20-5-9-21(23)10-6-20;/h3-16H,17H2,1-2H3;1H/q+1;/p-1
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InChIKey
FGWRXWLVTSXYQR-UHFFFAOYSA-M
Physicochemical Property
logP
1.4019
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
7.12
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Complexity
26

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5715254
ChEMBL ID
CHEMBL3786265