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Chemical ID: 3964971
Chemical ID:
3964971
Name [?]:
(1,1-dimethyl-3,4,5,6-tetrahydro-2H-pyridin-4-yl) 2,2-diphenylacetate
SMILES [?]:
C[N+]1(CCC(CC1)OC(=O)C(c2ccccc2)c3ccccc3)C
InChi [?]:
InChI=1/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1
InChi Info:
AuxInfo=1/0/N:1,24,15,21,14,16,20,22,13,17,19,23,4,6,3,7,12,18,5,11,9,2,10,8/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:22+1/rA:24nCN+CCCCCOCOCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s11;s18;d19;s20;d21;d18s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26NO2+ |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -16.8645 |
Area: | 532.022 |
Solvation: | -30.165 |
Coulombic: | 3.04738 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 324.437 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.56 |
LogP (Chemaxon): | -1.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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