Chemical ID: 4562418

Cc1ccc(cc1)C(=O)CC2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C
Chemical ID:
4562418
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)C(=O)CC2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C
InChi [?]:
InChI=1/C22H26NO4/c1-14-5-7-15(8-6-14)18(24)12-17-20-16(9-10-23(17,2)3)11-19-21(22(20)25-4)27-13-26-19/h5-8,11,17H,9-10,12-13H2,1-4H3/q+1
InChi Info:
AuxInfo=1/0/N:1,26,27,19,3,7,4,6,23,24,14,10,21,2,5,13,11,8,15,12,16,17,25,9,18,22,20/E:(2,3)(5,6)(7,8)/CRV:23+1/rA:27cCCCCCCCCOCCCCCCCCOCOCOCCN+CC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s16;s20;s15s21;s13;s23;s11s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H26NO4+
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:-16.4809
Area:543.451
Solvation:-30.0672
Coulombic:-8.16259
Bond Count [?]
All:30
Single:23
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:368.446
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:2.04
LogP (Chemaxon):-1.44

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue