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Chemical ID: 7173881
Chemical ID:
7173881
Name [?]:
1-[(2-bromophenyl)methyl]-4-(3-phenylpropyl)-2,3,5,6-tetrahydropyrazine
SMILES [?]:
c1ccc(cc1)CCC[NH+]2CC[NH+](CC2)Cc3ccccc3Br
InChi [?]:
InChI=1/C20H25BrN2/c21-20-11-5-4-10-19(20)17-23-15-13-22(14-16-23)12-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11H,6,9,12-17H2/p+2
InChi Info:
AuxInfo=1/1/N:1,2,6,19,20,8,3,5,7,18,21,9,11,15,12,14,16,4,17,22,23,10,13/E:(2,3)(7,8)(13,14)(15,16)/rA:23nCCCCCCCCCN+CCN+CCCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27BrN2+2 |
All Atoms: | 50 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -89.5462 |
Area: | 555.862 |
Solvation: | -103.443 |
Coulombic: | 108.878 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 375.346 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.44 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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