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Chemical ID: 4285023
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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