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Chemical ID: 5173996
Chemical ID:
5173996
Name [?]:
1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octane
SMILES [?]:
c1cc(ccc1C[N+]23CCC(CC2)CC3)Cl
InChi [?]:
InChI=1/C14H19ClN/c15-14-3-1-13(2-4-14)11-16-8-5-12(6-9-16)7-10-16/h1-4,12H,5-11H2/q+1
InChi Info:
AuxInfo=1/0/N:1,5,2,4,10,12,14,9,13,15,7,11,6,3,16,8/E:(1,2)(3,4)(5,6,7)(8,9,10)/CRV:16+1/rA:16nCCCCCCCN+CCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s8s12;s11;s8s14;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19ClN+ |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -17.2395 |
Area: | 395.547 |
Solvation: | -27.1282 |
Coulombic: | 21.8271 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 236.76 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.01 |
LogP (Chemaxon): | -1.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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