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Chemical ID: 7122263
Chemical ID:
7122263
Name [?]:
1,4-bis[(2-methoxyphenyl)methyl]-2,3,5,6-tetrahydropyrazine
SMILES [?]:
COc1ccccc1C[NH+]2CC[NH+](CC2)Cc3ccccc3OC
InChi [?]:
InChI=1/C20H26N2O2/c1-23-19-9-5-3-7-17(19)15-21-11-13-22(14-12-21)16-18-8-4-6-10-20(18)24-2/h3-10H,11-16H2,1-2H3/p+2
InChi Info:
AuxInfo=1/1/N:1,24,6,19,5,20,7,18,4,21,11,15,12,14,9,16,8,17,3,22,10,13,2,23/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:24nCOCCCCCCCN+CCN+CCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28N2O2+2 |
All Atoms: | 52 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -83.3666 |
Area: | 534.715 |
Solvation: | -96.7345 |
Coulombic: | 86.1708 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 328.449 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.96 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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