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Chemical ID: 4562418
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
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Experimental Annotations
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Descriptor Annotations
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