Chemical ID: 5128652

CCC(=Cc1[n+](c2c3ccccc3ccc2s1)CC)C=C4N(c5c6ccccc6ccc5S4)CC
Chemical ID:
5128652
Name [?]:
None
SMILES [?]:
CCC(=Cc1[n+](c2c3ccccc3ccc2s1)CC)C=C4N(c5c6ccccc6ccc5S4)CC
InChi [?]:
InChI=1/C31H29N2S2/c1-4-21(19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28)20-29-33(6-3)31-25-14-10-8-12-23(25)16-18-27(31)35-29/h7-20H,4-6H2,1-3H3/q+1
InChi Info:
AuxInfo=1/0/N:1,19,35,2,18,34,11,27,10,26,12,28,9,25,14,30,15,31,4,20,3,13,29,8,24,16,32,5,21,7,23,6,22,17,33/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)/CRV:32+1/rA:35nCCCCCN+CCCCCCCCCCSCCCCNCCCCCCCCCCSCC/rB:s1;s2;w3;s4;d5;s6;s7;s8;d9;s10;d11;d8s12;s13;d14;d7s15;s5s16;s6;s18;s3;w20;s21;s22;s23;s24;d25;s26;d27;d24s28;s29;d30;d23s31;s21s32;s22;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H29N2S2+
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:-9.05097
Area:673.288
Solvation:-25.8832
Coulombic:5.23433
Bond Count [?]
All:40
Single:27
Double:13
Rotors:5
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:493.707
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:9.66
LogP (Chemaxon):5.62

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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