Chemical ID: 4558043

CC(C)COc1ccc(cc1)C(=O)OCC2CCC[N+]3(C2CCCC3)C
Chemical ID:
4558043
Name [?]:
(4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-quinolizin-1-yl)methyl 4-isobutoxybenzoate
SMILES [?]:
CC(C)COc1ccc(cc1)C(=O)OCC2CCC[N+]3(C2CCCC3)C
InChi [?]:
InChI=1/C22H34NO3/c1-17(2)15-25-20-11-9-18(10-12-20)22(24)26-16-19-7-6-14-23(3)13-5-4-8-21(19)23/h9-12,17,19,21H,4-8,13-16H2,1-3H3/q+1
InChi Info:
AuxInfo=1/0/N:1,3,26,23,24,18,17,22,8,10,7,11,25,19,4,15,2,9,16,6,21,12,20,13,5,14/E:(1,2)(9,10)(11,12)/CRV:23+1/rA:26cCCCCOCCCCCCCOOCCCCCN+CCCCCC/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s16;s17;s18;s19;s16s20;s21;s22;s23;s20s24;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H34NO3+
All Atoms:26
Heavy Atoms:26
Chiral Atoms:3
ZAP Information [?]
Total:-14.2383
Area:591.303
Solvation:-29.0208
Coulombic:-5.05292
Bond Count [?]
All:28
Single:24
Double:4
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:360.51
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.17
LogP (Chemaxon):-0.78

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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