Chemical ID: 7459807

c1ccc(cc1)CC(c2ccc(cc2)Br)[NH2+]C3C[NH+]4CCC3CC4
Chemical ID:
7459807
Name [?]:
1-azoniabicyclo[2.2.2]oct-8-yl-[1-(4-bromophenyl)-2-phenyl-ethyl]-ammonium
SMILES [?]:
c1ccc(cc1)CC(c2ccc(cc2)Br)[NH2+]C3C[NH+]4CCC3CC4
InChi [?]:
InChI=1/C21H25BrN2/c22-19-8-6-17(7-9-19)20(14-16-4-2-1-3-5-16)23-21-15-24-12-10-18(21)11-13-24/h1-9,18,20-21,23H,10-15H2/p+2
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,10,14,11,13,21,23,20,24,7,18,4,9,22,12,8,17,15,16,19/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:24cCCCCCCCCCCCCCCBrN+CCN+CCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;s8;s16;s17;s18;s19;s20;s17s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H27BrN2+2
All Atoms:51
Heavy Atoms:24
Chiral Atoms:2
ZAP Information [?]
Total:-86.507
Area:527.792
Solvation:-99.7018
Coulombic:107.271
Bond Count [?]
All:27
Single:21
Double:6
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:387.357
H-Bond Donors:3
H-Bond Acceptors:2
XLogP:4.72
LogP (Chemaxon):4.76

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