Chemical ID: 6720457

CC(=O)OC(CC[NH+]1CC2CC[NH+]1CC2)c3ccccc3
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

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Descriptor Annotations

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