Chemical ID: 4995765

C[N+]12CCCCC1C(CCC2)COC(=O)c3ccc(c(c3)OC)OC
Chemical ID:
4995765
Name [?]:
(4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-quinolizin-1-yl)methyl 3,4-dimethoxybenzoate
SMILES [?]:
C[N+]12CCCCC1C(CCC2)COC(=O)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C20H30NO4/c1-21-11-5-4-8-17(21)16(7-6-12-21)14-25-20(22)15-9-10-18(23-2)19(13-15)24-3/h9-10,13,16-17H,4-8,11-12,14H2,1-3H3/q+1
InChi Info:
AuxInfo=1/0/N:1,25,23,5,4,10,9,6,17,18,3,11,21,12,16,8,7,19,20,14,2,15,24,22,13/CRV:21+1/rA:25cCN+CCCCCCCCCCOCOCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s2s10;s8;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H30NO4+
All Atoms:25
Heavy Atoms:25
Chiral Atoms:3
ZAP Information [?]
Total:-18.119
Area:557.962
Solvation:-32.0681
Coulombic:-9.11701
Bond Count [?]
All:27
Single:23
Double:4
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:348.457
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.74
LogP (Chemaxon):-2.25

Name Annotations

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Descriptor Annotations

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