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Chemical ID: 5699801
Chemical ID:
5699801
Name [?]:
(1-methyl-3,4,5,6-tetrahydro-2H-pyridin-3-yl) 2,2-diphenylacetate
SMILES [?]:
C[NH+]1CCCC(C1)OC(=O)C(c2ccccc2)c3ccccc3
InChi [?]:
InChI=1/C20H23NO2/c1-21-14-8-13-18(15-21)23-20(22)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-19H,8,13-15H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,15,21,14,16,20,22,4,13,17,19,23,5,3,7,12,18,6,11,9,2,10,8/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17)/rA:23cCN+CCCCCOCOCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s11;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24NO2+ |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -19.459 |
Area: | 520.291 |
Solvation: | -32.4663 |
Coulombic: | 7.94435 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 310.41 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.83 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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