ChemDB: Chemical Search
Download
Chemical ID: 6733998
Chemical ID:
6733998
Name [?]:
4-methyl-2-(4-methyl-1-piperidyl)-6-nitro-1H-quinoline
SMILES [?]:
Cc1cc([nH+]c2c1cc(cc2)[N+](=O)[O-])N3CCC(CC3)C
InChi [?]:
InChI=1/C16H19N3O2/c1-11-5-7-18(8-6-11)16-9-12(2)14-10-13(19(20)21)3-4-15(14)17-16/h3-4,9-11H,5-8H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:21,1,10,11,17,19,16,20,3,8,18,2,9,7,6,4,5,15,12,13,14/E:(5,6)(7,8)(20,21)/CRV:19.5/rA:21nCCCCN+CCCCCCN+OO-NCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s6d10;s9;d12;s12;s4;s15;s16;s17;s18;s15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N3O2+ |
All Atoms: | 41 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -27.9404 |
Area: | 472.393 |
Solvation: | -39.7502 |
Coulombic: | -8.00163 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 286.349 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.64 |
LogP (Chemaxon): | 4.57 |
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 |
---|