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Chemical ID: 5667745
Chemical ID:
5667745
Name [?]:
benzyl-[4-(4-bromophenyl)-3-phenyl-thiazol-2-ylidene]-ammonium
SMILES [?]:
c1ccc(cc1)C[NH+]=c2n(c(cs2)c3ccc(cc3)Br)c4ccccc4
InChi [?]:
InChI=1/C22H17BrN2S/c23-19-13-11-18(12-14-19)21-16-26-22(24-15-17-7-3-1-4-8-17)25(21)20-9-5-2-6-10-20/h1-14,16H,15H2/p+1
InChi Info:
AuxInfo=1/1/N:1,24,2,6,23,25,3,5,22,26,15,19,16,18,7,12,4,14,17,21,11,9,20,8,10,13/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:26nCCCCCCCN+CNCCSCCCCCCBrCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;w8;s9;s10;d11;s9s12;s11;s14;d15;s16;d17;d14s18;s17;s10;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18BrN2S+ |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -15.5228 |
Area: | 563.84 |
Solvation: | -29.6188 |
Coulombic: | -6.31473 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 422.362 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 7.14 |
LogP (Chemaxon): | 7.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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