Chemical ID: 6711025

COc1ccc(c(c1)C[NH2+]Cc2ccccc2OC)OC
Chemical ID:
6711025
Name [?]:
(2,5-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]ammonium
SMILES [?]:
COc1ccc(c(c1)C[NH2+]Cc2ccccc2OC)OC
InChi [?]:
InChI=1/C17H21NO3/c1-19-15-8-9-17(21-3)14(10-15)12-18-11-13-6-4-5-7-16(13)20-2/h4-10,18H,11-12H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,19,21,14,15,13,16,4,5,8,11,9,12,7,3,17,6,10,2,18,20/rA:21nCOCCCCCCCN+CCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H22NO3+
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:-18.7356
Area:507.427
Solvation:-31.4213
Coulombic:7.03951
Bond Count [?]
All:22
Single:16
Double:6
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:288.362
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:2.99
LogP (Chemaxon):2.59

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue