General Information of the Compound
| Compound ID |
CP0860638
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| Compound Name |
trans-4-(4-Hexadecylphenyl)-N,N-dimethyl-N-propylcyclohexanaminium iodide
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| Formula |
C33H60IN
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| Molecular Weight |
597.754
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| Canonical SMILES |
CCCCCCCCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1.[I-]
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| InChI |
InChI=1S/C33H60N.HI/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-21-23-31(24-22-30)32-25-27-33(28-26-32)34(3,4)29-6-2;/h21-24,32-33H,5-20,25-29H2,1-4H3;1H/q+1;/p-1/t32-,33-;
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| InChIKey |
MJZOFMSMCSFQNQ-SLLDEWIRSA-M
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01766, Sphingosine kinase 1
Protein ID: PT01765, Sphingosine kinase 2