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Chemical ID: 5128652
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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