Chemical ID: 4163469

CC[n+]1c2ccccc2sc1C=CC=CC=CC=C3N(c4ccccc4S3)CC
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

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Experimental Annotations

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Descriptor Annotations

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