Chemical ID: 7173881

c1ccc(cc1)CCC[NH+]2CC[NH+](CC2)Cc3ccccc3Br
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

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Descriptor Annotations

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