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Chemical ID: 5694572
Chemical ID:
5694572
Name [?]:
2-[6-(2-hydroxy-2-phenyl-ethyl)-1-methyl-3,4,5,6-tetrahydro-2H-pyridin-2-yl]-1-phenyl-ethanone
SMILES [?]:
C[NH+]1C(CCCC1CC(=O)c2ccccc2)CC(c3ccccc3)O
InChi [?]:
InChI=1/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,22,14,21,23,13,15,5,20,24,12,16,4,6,17,8,19,11,3,7,18,9,2,25,10/E:(4,5)(6,7)(9,10)(11,12)/rA:25cCN+CCCCCCCOCCCCCCCCCCCCCCO/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s3;s17;s18;s19;d20;s21;d22;d19s23;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28NO2+ |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | -16.2036 |
Area: | 559.05 |
Solvation: | -30.1799 |
Coulombic: | 0.667625 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 338.463 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.94 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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