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Chemical ID: 6431335
Chemical ID:
6431335
Name [?]:
1-[2-(1-adamantyl)ethoxy]-3-(3,5-dimethyl-1-piperidyl)-propan-2-ol
SMILES [?]:
CC1CC(CN(C1)CC(COCCC23CC4CC(C2)CC(C4)C3)O)C
InChi [?]:
InChI=1/C22H39NO2/c1-16-5-17(2)13-23(12-16)14-21(24)15-25-4-3-22-9-18-6-19(10-22)8-20(7-18)11-22/h16-21,24H,3-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,13,12,3,17,20,22,19,15,23,7,5,8,10,2,4,18,16,21,9,14,6,24,11/E:(1,2)(6,7,8)(9,10,11)(12,13)(16,17)(18,19,20)/rA:25cCCCCCNCCCCOCCCCCCCCCCCCOC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s14s18;s18;s20;s16s21;s14s21;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H39NO2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.0834 |
Area: | 577.808 |
Solvation: | -4.36181 |
Coulombic: | -30.9336 |
Bond Count [?]
All: | 28 |
Single: | 28 |
Double: | 0 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 349.551 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.33 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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