Chemical ID: 4285023

C[n+]1c2ccccc2sc1CCCCc3[n+](c4ccccc4s3)C
Chemical ID:
4285023
Name [?]:
3-methyl-2-[4-(3-methylbenzothiazol-2-yl)butyl]benzothiazole
SMILES [?]:
C[n+]1c2ccccc2sc1CCCCc3[n+](c4ccccc4s3)C
InChi [?]:
InChI=1/C20H22N2S2/c1-21-15-9-3-5-11-17(15)23-19(21)13-7-8-14-20-22(2)16-10-4-6-12-18(16)24-20/h3-6,9-12H,7-8,13-14H2,1-2H3/q+2
InChi Info:
AuxInfo=1/0/N:1,24,5,19,6,20,12,13,4,18,7,21,11,14,3,17,8,22,10,15,2,16,9,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:21+1,22+1/rA:24nCN+CCCCCCSCCCCCCN+CCCCCCSC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s10;s11;s12;s13;s14;d15;s16;s17;d18;s19;d20;d17s21;s15s22;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N2S2+2
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-59.9538
Area:571.176
Solvation:-74.2332
Coulombic:56.9171
Bond Count [?]
All:27
Single:19
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:354.534
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:5.75
LogP (Chemaxon):-1.84

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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