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Chemical ID: 4553900
Chemical ID:
4553900
Name [?]:
(4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-quinolizin-1-yl)methyl 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)OCC2CCC[N+]3(C2CCCC3)C
InChi [?]:
InChI=1/C21H32NO3/c1-3-15-24-19-11-9-17(10-12-19)21(23)25-16-18-7-6-14-22(2)13-5-4-8-20(18)22/h9-12,18,20H,3-8,13-16H2,1-2H3/q+1
InChi Info:
AuxInfo=1/0/N:1,25,2,22,23,17,16,21,7,9,6,10,24,18,3,14,8,15,5,20,11,19,12,4,13/E:(9,10)(11,12)/CRV:22+1/rA:25cCCCOCCCCCCCOOCCCCCN+CCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s17;s18;s15s19;s20;s21;s22;s19s23;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H32NO3+ |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -14.6754 |
Area: | 574.609 |
Solvation: | -29.0406 |
Coulombic: | -4.72641 |
Bond Count [?]
All: | 27 |
Single: | 23 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 346.484 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.87 |
LogP (Chemaxon): | -1.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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