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Chemical ID: 6686546
Chemical ID:
6686546
Name [?]:
4-[2-[5,5-dimethyl-3-[(3-methylbenzothiazol-2-yl)methylene]-1-cyclohexenyl]vinyl]-N,N-dimethyl-aniline
SMILES [?]:
CC1(CC(=CC(=Cc2[n+](c3ccccc3s2)C)C1)C=Cc4ccc(cc4)N(C)C)C
InChi [?]:
InChI=1/C27H31N2S/c1-27(2)18-21(11-10-20-12-14-23(15-13-20)28(3)4)16-22(19-27)17-26-29(5)24-8-6-7-9-25(24)30-26/h6-17H,18-19H2,1-5H3/q+1
InChi Info:
AuxInfo=1/0/N:1,30,28,29,17,12,13,11,14,20,19,22,26,23,25,5,7,3,18,21,4,6,24,10,15,8,2,27,9,16/E:(1,2)(3,4)(12,13)(14,15)/CRV:29+1/rA:30nCCCCCCCCN+CCCCCCSCCCCCCCCCCNCCC/rB:s1;s2;s3;d4;s5;w6;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s9;s2s6;s4;w19;s20;s21;d22;s23;d24;d21s25;s24;s27;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31N2S+ |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -11.2019 |
Area: | 616.88 |
Solvation: | -26.6239 |
Coulombic: | 6.47252 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 415.615 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 8.18 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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