Chemical ID: 4561101

C[N+]12CCCCC1C(CCC2)COC(=O)C=Cc3ccc(cc3)OC
Chemical ID:
4561101
Name [?]:
(4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-quinolizin-1-yl)methyl 3-(4-methoxyphenyl)prop-2-enoate
SMILES [?]:
C[N+]12CCCCC1C(CCC2)COC(=O)C=Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C21H30NO3/c1-22-14-4-3-7-20(22)18(6-5-15-22)16-25-21(23)13-10-17-8-11-19(24-2)12-9-17/h8-13,18,20H,3-7,14-16H2,1-2H3/q+1
InChi Info:
AuxInfo=1/0/N:1,25,5,4,10,9,6,19,23,17,20,22,16,3,11,12,18,8,21,7,14,2,15,24,13/E:(8,9)(11,12)/CRV:22+1/rA:25cCN+CCCCCCCCCCOCOCCCCCCCCOC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s2s10;s8;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H30NO3+
All Atoms:25
Heavy Atoms:25
Chiral Atoms:3
ZAP Information [?]
Total:-15.8463
Area:548.375
Solvation:-29.5556
Coulombic:-3.79903
Bond Count [?]
All:27
Single:22
Double:5
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:344.468
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.36
LogP (Chemaxon):-1.41

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Descriptor Annotations

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