General Information of the Compound
Compound ID
CP0885514
Compound Name
Endo/exo-N-(4-iodobenzyl)-N,N-dimethyl-1-((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)methanaminium iodide
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Structure
Formula
C20H31I2N
Molecular Weight
539.283
Canonical SMILES
CC1(C)[C@@H]2CC[C@@]1(C)C(C[N+](C)(C)Cc1ccc(I)cc1)C2.[I-]
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InChI
InChI=1S/C20H31IN.HI/c1-19(2)16-10-11-20(19,3)17(12-16)14-22(4,5)13-15-6-8-18(21)9-7-15;/h6-9,16-17H,10-14H2,1-5H3;1H/q+1;/p-1/t16-,17?,20+;/m1./s1
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InChIKey
RRXSGAMFZLBULK-ZIZJZCHASA-M
Physicochemical Property
logP
2.334
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
0
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Complexity
23

"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: 71461330
ChEMBL ID
CHEMBL2205703
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03433, C-X-C chemokine receptor type 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1584.89 nM
   TI
   LI
   LO
   TS