Chemical ID: 6686546

CC1(CC(=CC(=Cc2[n+](c3ccccc3s2)C)C1)C=Cc4ccc(cc4)N(C)C)C
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

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Descriptor Annotations

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