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Chemical ID: 6659908
Chemical ID:
6659908
Name [?]:
(1,1-dimethyl-3,4,5,6-tetrahydro-2H-pyridin-4-yl) 3-methyl-2-phenyl-pentanoate
SMILES [?]:
CCC(C)C(c1ccccc1)C(=O)OC2CC[N+](CC2)(C)C
InChi [?]:
InChI=1/C19H30NO2/c1-5-15(2)18(16-9-7-6-8-10-16)19(21)22-17-11-13-20(3,4)14-12-17/h6-10,15,17-18H,5,11-14H2,1-4H3/q+1
InChi Info:
AuxInfo=1/0/N:1,4,21,22,2,9,8,10,7,11,16,20,17,19,3,6,15,5,12,18,13,14/E:(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:20+1/rA:22cCCCCCCCCCCCCOOCCCN+CCCC/rB:s1;s2;s3;s3;s5;s6;d7;s8;d9;d6s10;s5;d12;s12;s14;s15;s16;s17;s18;s15s19;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H30NO2+ |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -17.0116 |
Area: | 515.499 |
Solvation: | -29.899 |
Coulombic: | 4.00125 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 304.447 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.75 |
LogP (Chemaxon): | -1.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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