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Chemical ID: 6720457
Chemical ID:
6720457
Name [?]:
[3-(4,8-diazoniabicyclo[2.2.2]oct-8-yl)-1-phenyl-propyl] acetate
SMILES [?]:
CC(=O)OC(CC[NH+]1CC2CC[NH+]1CC2)c3ccccc3
InChi [?]:
InChI=1/C17H26N2O2/c1-14(20)21-17(16-5-3-2-4-6-16)9-12-19-13-15-7-10-18(19)11-8-15/h2-6,15,17-19H,7-13H2,1H3/q+2
InChi Info:
AuxInfo=1/0/N:1,19,18,20,17,21,11,15,6,12,14,7,9,2,10,16,5,13,8,3,4/E:(3,4)(5,6)(7,8)(10,11)/CRV:18+1,19+1/rA:21cCCOOCCCN+CCCCN+CCCCCCCC/rB:s1;d2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s8s12;s13;s10s14;s5;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H26N2O2+2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -97.874 |
Area: | 480.084 |
Solvation: | -109.876 |
Coulombic: | 110.01 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 290.401 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.12 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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