Chemical ID: 5156682

C[N+]12CCCCC1C(CCC2)OC(=O)C3(CCCC3)c4ccccc4
Chemical ID:
5156682
Name [?]:
(4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-quinolizin-1-yl) 1-phenylcyclopentane-1-carboxylate
SMILES [?]:
C[N+]12CCCCC1C(CCC2)OC(=O)C3(CCCC3)c4ccccc4
InChi [?]:
InChI=1/C22H32NO2/c1-23-16-8-5-12-19(23)20(13-9-17-23)25-21(24)22(14-6-7-15-22)18-10-3-2-4-11-18/h2-4,10-11,19-20H,5-9,12-17H2,1H3/q+1
InChi Info:
AuxInfo=1/0/N:1,23,22,24,5,17,18,4,10,21,25,6,9,16,19,3,11,20,7,8,13,15,2,14,12/E:(3,4)(6,7)(10,11)(14,15)/CRV:23+1/rA:25cCN+CCCCCCCCCOCOCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s2s10;s8;s12;d13;s13;s15;s16;s17;s15s18;s15;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H32NO2+
All Atoms:25
Heavy Atoms:25
Chiral Atoms:3
ZAP Information [?]
Total:-13.9524
Area:524.436
Solvation:-27.0633
Coulombic:1.59826
Bond Count [?]
All:28
Single:24
Double:4
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:342.495
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.52
LogP (Chemaxon):-0.18

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Descriptor Annotations

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