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Chemical ID: 4995765
Chemical ID:
4995765
Name [?]:
(4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-quinolizin-1-yl)methyl 3,4-dimethoxybenzoate
SMILES [?]:
C[N+]12CCCCC1C(CCC2)COC(=O)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C20H30NO4/c1-21-11-5-4-8-17(21)16(7-6-12-21)14-25-20(22)15-9-10-18(23-2)19(13-15)24-3/h9-10,13,16-17H,4-8,11-12,14H2,1-3H3/q+1
InChi Info:
AuxInfo=1/0/N:1,25,23,5,4,10,9,6,17,18,3,11,21,12,16,8,7,19,20,14,2,15,24,22,13/CRV:21+1/rA:25cCN+CCCCCCCCCCOCOCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s2s10;s8;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H30NO4+ |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -18.119 |
Area: | 557.962 |
Solvation: | -32.0681 |
Coulombic: | -9.11701 |
Bond Count [?]
All: | 27 |
Single: | 23 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 348.457 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.74 |
LogP (Chemaxon): | -2.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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