ChemDB: Chemical Search
Download
Chemical ID: 4615210
Chemical ID:
4615210
Name [?]:
[3-[2-(2-furyl)-2-oxo-ethyl]-1-propyl-benzoimidazol-2-ylidene]ammonium
SMILES [?]:
CCCn1c2ccccc2n(c1=[NH2+])CC(=O)c3ccco3
InChi [?]:
InChI=1/C16H17N3O2/c1-2-9-18-12-6-3-4-7-13(12)19(16(18)17)11-14(20)15-8-5-10-21-15/h3-8,10,17H,2,9,11H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,7,8,19,6,9,18,3,20,14,5,10,15,17,12,13,4,11,16,21/rA:21nCCCNCCCCCCNCN+CCOCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;d12;s11;s14;d15;s15;d17;s18;d19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N3O2+ |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -26.044 |
Area: | 484.672 |
Solvation: | -38.1608 |
Coulombic: | -33.0518 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 284.333 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 2.7 |
LogP (Chemaxon): | 3.54 |
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 |
---|