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Chemical ID: 4561101
Chemical ID:
4561101
Name [?]:
(4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-quinolizin-1-yl)methyl 3-(4-methoxyphenyl)prop-2-enoate
SMILES [?]:
C[N+]12CCCCC1C(CCC2)COC(=O)C=Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C21H30NO3/c1-22-14-4-3-7-20(22)18(6-5-15-22)16-25-21(23)13-10-17-8-11-19(24-2)12-9-17/h8-13,18,20H,3-7,14-16H2,1-2H3/q+1
InChi Info:
AuxInfo=1/0/N:1,25,5,4,10,9,6,19,23,17,20,22,16,3,11,12,18,8,21,7,14,2,15,24,13/E:(8,9)(11,12)/CRV:22+1/rA:25cCN+CCCCCCCCCCOCOCCCCCCCCOC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s2s10;s8;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30NO3+ |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -15.8463 |
Area: | 548.375 |
Solvation: | -29.5556 |
Coulombic: | -3.79903 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 344.468 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.36 |
LogP (Chemaxon): | -1.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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