ChemDB: Chemical Search
Download
Chemical ID: 6128343
Chemical ID:
6128343
Name [?]:
1-[(3,4-dimethoxyphenyl)carbamoyl]pentyl-diethyl-ammonium
SMILES [?]:
CCCCC(C(=O)Nc1ccc(c(c1)OC)OC)[NH+](CC)CC
InChi [?]:
InChI=1/C18H30N2O3/c1-6-9-10-15(20(7-2)8-3)18(21)19-14-11-12-16(22-4)17(13-14)23-5/h11-13,15H,6-10H2,1-5H3,(H,19,21)/p+1
InChi Info:
AuxInfo=1/1/N:1,21,23,18,16,2,20,22,3,4,10,11,14,9,5,12,13,6,8,19,7,17,15/E:(2,3)(7,8)/rA:23cCCCCCCONCCCCCCOCOCN+CCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s13;s15;s12;s17;s5;s19;s20;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H31N2O3+ |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.4539 |
Area: | 550.682 |
Solvation: | -34.2209 |
Coulombic: | -3.21997 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 323.45 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.23 |
LogP (Chemaxon): | 3.22 |
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 |
---|