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Chemical ID: 5683954
Chemical ID:
5683954
Name [?]:
2,3,4,5,6,7,8,8a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dimethylbenzoate
SMILES [?]:
Cc1ccc(c(c1)C)C(=O)OCC2CCC[NH+]3C2CCCC3
InChi [?]:
InChI=1/C19H27NO2/c1-14-8-9-17(15(2)12-14)19(21)22-13-16-6-5-11-20-10-4-3-7-18(16)20/h8-9,12,16,18H,3-7,10-11,13H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,8,20,21,15,14,19,3,4,22,16,7,12,2,6,13,5,18,9,17,10,11/rA:22cCCCCCCCCCOOCCCCCN+CCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;s9;s11;s12;s13;s14;s15;s16;s13s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H28NO2+ |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -17.0521 |
Area: | 506.026 |
Solvation: | -29.7028 |
Coulombic: | 7.05965 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 302.431 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.32 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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