Chemical ID: 4553900

CCCOc1ccc(cc1)C(=O)OCC2CCC[N+]3(C2CCCC3)C
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

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Descriptor Annotations

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