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Chemical ID: 4849508
Chemical ID:
4849508
Name [?]:
1-butyl-6,6,7,7-tetramethyl-1-azoniabicyclo[2.2.2]octane
SMILES [?]:
CCCC[N+]12CCC(CC1(C)C)CC2(C)C
InChi [?]:
InChI=1/C15H30N/c1-6-7-9-16-10-8-13(11-14(16,2)3)12-15(16,4)5/h13H,6-12H2,1-5H3/q+1
InChi Info:
AuxInfo=1/0/N:1,11,12,15,16,2,3,7,4,6,9,13,8,10,14,5/E:(2,3,4,5)(11,12)(14,15)/CRV:16+1/rA:16nCCCCN+CCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5s9;s10;s10;s8;s5s13;s14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H30N+ |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -13.3999 |
Area: | 387.078 |
Solvation: | -23.0769 |
Coulombic: | 19.9834 |
Bond Count [?]
All: | 17 |
Single: | 17 |
Double: | 0 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 224.405 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.78 |
LogP (Chemaxon): | -1.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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