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Chemical ID: 4554045
Chemical ID:
4554045
Name [?]:
ethyl 4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-quinolizine-1-carboxylate
SMILES [?]:
CCOC(=O)C1CCC[N+]2(C1CCCC2)C
InChi [?]:
InChI=1/C13H24NO2/c1-3-16-13(15)11-7-6-10-14(2)9-5-4-8-12(11)14/h11-12H,3-10H2,1-2H3/q+1
InChi Info:
AuxInfo=1/0/N:1,16,2,13,14,8,7,12,15,9,6,11,4,10,5,3/CRV:14+1/rA:16cCCOCOCCCCN+CCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s11;s12;s13;s10s14;s10;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H24NO2+ |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -17.1528 |
Area: | 390.239 |
Solvation: | -26.9088 |
Coulombic: | 5.29328 |
Bond Count [?]
All: | 17 |
Single: | 16 |
Double: | 1 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 226.335 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.35 |
LogP (Chemaxon): | -3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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