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Chemical ID: 7206418
Chemical ID:
7206418
Name [?]:
3-[3-[(4-allyloxy-2-methyl-phenyl)-hydroxy-methylene]-2-(2-fluorophenyl)-4,5-dioxo-pyrrolidin-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccccc3F)O)OCC=C
InChi [?]:
InChI=1/C26H29FN2O4/c1-5-15-33-18-11-12-19(17(2)16-18)24(30)22-23(20-9-6-7-10-21(20)27)29(26(32)25(22)31)14-8-13-28(3)4/h5-7,9-12,16,23,30H,1,8,13-15H2,2-4H3/p+1
InChi Info:
AuxInfo=1/1/N:33,1,20,21,32,24,25,17,23,26,5,6,18,16,31,3,2,4,7,22,27,9,10,8,14,12,28,19,11,29,15,13,30/E:(3,4)/rA:33cCCCCCCCCCCNCOCOCCCN+CCCCCCCCFOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s19;s19;s10;s22;d23;s24;d25;d22s26;s27;s8;s4;s30;s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30FN2O4+ |
All Atoms: | 63 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.2631 |
Area: | 670.034 |
Solvation: | -38.014 |
Coulombic: | -25.653 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 453.526 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.89 |
LogP (Chemaxon): | -0.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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