ChemDB: Chemical Search
Download
Chemical ID: 7122482
Chemical ID:
7122482
Name [?]:
(4-cyclopentoxy-3-methoxy-phenyl)methyl-isopropyl-ammonium
SMILES [?]:
CC(C)[NH2+]Cc1ccc(c(c1)OC)OC2CCCC2
InChi [?]:
InChI=1/C16H25NO2/c1-12(2)17-11-13-8-9-15(16(10-13)18-3)19-14-6-4-5-7-14/h8-10,12,14,17H,4-7,11H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,13,17,18,16,19,7,8,11,5,2,6,15,9,10,4,12,14/E:(1,2)(4,5)(6,7)/rA:19nCCCN+CCCCCCCOCOCCCCC/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;s9;s14;s15;s16;s17;s15s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H26NO2+ |
All Atoms: | 45 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -26.2521 |
Area: | 483.104 |
Solvation: | -38.3297 |
Coulombic: | 22.1142 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 264.383 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.24 |
LogP (Chemaxon): | 3.01 |
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 |
---|