Chemical ID: 5667745

c1ccc(cc1)C[NH+]=c2n(c(cs2)c3ccc(cc3)Br)c4ccccc4
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

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