ChemDB: Chemical Search
Download
Chemical ID: 6607045
Chemical ID:
6607045
Name [?]:
2-(4-aza-1-azoniabicyclo[2.2.2]oct-1-yl)-N-(2,5-dimethylphenyl)-acetamide
SMILES [?]:
Cc1ccc(c(c1)NC(=O)C[N+]23CCN(CC2)CC3)C
InChi [?]:
InChI=1/C16H23N3O/c1-13-3-4-14(2)15(11-13)17-16(20)12-19-8-5-18(6-9-19)7-10-19/h3-4,11H,5-10,12H2,1-2H3/p+1
InChi Info:
AuxInfo=1/5/N:1,20,3,4,14,16,18,13,17,19,7,11,2,5,6,9,8,15,12,10/E:(5,6,7)(8,9,10)/CRV:19+1,20-1/rA:20nCCCCCCCNCOCN+CCNCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s14;s15;s12s16;s15;s12s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H24N3O+ |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -17.6882 |
Area: | 452.738 |
Solvation: | -29.0066 |
Coulombic: | 0.021268 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 274.381 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | -0.38 |
LogP (Chemaxon): | -3.43 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|