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Chemical ID: 7459807
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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