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Chemical ID: 4163469
Chemical ID:
4163469
Name [?]:
3-ethyl-2-[7-(3-ethylbenzothiazol-2-ylidene)hepta-1,3,5-trienyl]benzothiazole
SMILES [?]:
CC[n+]1c2ccccc2sc1C=CC=CC=CC=C3N(c4ccccc4S3)CC
InChi [?]:
InChI=1/C25H25N2S2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19H,3-4H2,1-2H3/q+1
InChi Info:
AuxInfo=1/0/N:1,29,2,28,15,14,16,13,17,6,23,7,24,5,22,8,25,12,18,4,21,9,26,11,19,3,20,10,27/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:26+1/rA:29nCCN+CCCCCCSCCCCCCCCCNCCCCCCSCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d3s10;s11;w12;s13;w14;s15;w16;s17;w18;s19;s20;s21;d22;s23;d24;d21s25;s19s26;s20;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25N2S2+ |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -10.0373 |
Area: | 655.856 |
Solvation: | -26.4337 |
Coulombic: | 5.33539 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 4 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 417.611 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 7.49 |
LogP (Chemaxon): | 4.13 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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