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Chemical ID: 6743389
Chemical ID:
6743389
Name [?]:
1,4-bis(2-phenylsulfanylethyl)-2,3,5,6-tetrahydropyrazine
SMILES [?]:
c1ccc(cc1)SCC[NH+]2CC[NH+](CC2)CCSc3ccccc3
InChi [?]:
InChI=1/C20H26N2S2/c1-3-7-19(8-4-1)23-17-15-21-11-13-22(14-12-21)16-18-24-20-9-5-2-6-10-20/h1-10H,11-18H2/p+2
InChi Info:
AuxInfo=1/1/N:1,22,2,6,21,23,3,5,20,24,11,15,12,14,9,16,8,17,4,19,10,13,7,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:24nCCCCCCSCCN+CCN+CCCCSCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;s13;s10s14;s13;s16;s17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28N2S2+2 |
All Atoms: | 52 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -92.5642 |
Area: | 610.168 |
Solvation: | -107.818 |
Coulombic: | 111.93 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 360.582 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.68 |
LogP (Chemaxon): | 4.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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