ChemDB: Chemical Search
Download
Chemical ID: 5659004
Chemical ID:
5659004
Name [?]:
[3-[2-(4-methoxyphenyl)-2-oxo-ethyl]-1-methyl-benzoimidazol-2-ylidene]ammonium
SMILES [?]:
Cn1c2ccccc2n(c1=[NH2+])CC(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C17H17N3O2/c1-19-14-5-3-4-6-15(14)20(17(19)18)11-16(21)12-7-9-13(22-2)10-8-12/h3-10,18H,11H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,22,5,6,4,7,16,20,17,19,12,15,18,3,8,13,10,11,2,9,14,21/E:(7,8)(9,10)/rA:22nCNCCCCCCNCN+CCOCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2s9;d10;s9;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N3O2+ |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -28.2638 |
Area: | 492.04 |
Solvation: | -40.5648 |
Coulombic: | -30.6691 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 296.344 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.13 |
LogP (Chemaxon): | 3.53 |
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 |
---|