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Chemical ID: 7174017
Chemical ID:
7174017
Name [?]:
1-[(4-ethylphenyl)methyl]-4-(1-ethylpropyl)-2,3,5,6-tetrahydropyrazine
SMILES [?]:
CCc1ccc(cc1)C[NH+]2CC[NH+](CC2)C(CC)CC
InChi [?]:
InChI=1/C18H30N2/c1-4-16-7-9-17(10-8-16)15-19-11-13-20(14-12-19)18(5-2)6-3/h7-10,18H,4-6,11-15H2,1-3H3/p+2
InChi Info:
AuxInfo=1/1/N:1,18,20,2,17,19,4,8,5,7,11,15,12,14,9,3,6,16,10,13/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:20nCCCCCCCCCN+CCN+CCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s10s14;s13;s16;s17;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H32N2+2 |
All Atoms: | 52 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -88.2866 |
Area: | 500.245 |
Solvation: | -100.793 |
Coulombic: | 108.377 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 276.46 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.92 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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