Chemical ID: 7160961

C[NH+](Cc1ccccc1)C2CC[NH+](CC2)Cc3cccc(c3)Br
Chemical ID:
7160961
Name [?]:
benzyl-[1-[(3-bromophenyl)methyl]-3,4,5,6-tetrahydro-2H-pyridin-4-yl]-methyl-ammonium
SMILES [?]:
C[NH+](Cc1ccccc1)C2CC[NH+](CC2)Cc3cccc(c3)Br
InChi [?]:
InChI=1/C20H25BrN2/c1-22(15-17-6-3-2-4-7-17)20-10-12-23(13-11-20)16-18-8-5-9-19(21)14-18/h2-9,14,20H,10-13,15-16H2,1H3/p+2
InChi Info:
AuxInfo=1/1/N:1,7,6,8,19,5,9,18,20,11,15,12,14,22,3,16,4,17,21,10,23,2,13/E:(3,4)(6,7)(10,11)(12,13)/rA:23cCN+CCCCCCCCCCN+CCCCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H27BrN2+2
All Atoms:50
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:-81.3608
Area:545.526
Solvation:-94.9989
Coulombic:94.9597
Bond Count [?]
All:25
Single:19
Double:6
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:375.346
H-Bond Donors:2
H-Bond Acceptors:2
XLogP:4.68
LogP (Chemaxon):4.48

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Descriptor Annotations

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