Chemical ID: 5681213

C=CCC(c1ccco1)[NH2+]CCc2ccccc2
Chemical ID:
5681213
Name [?]:
1-(2-furyl)but-3-enyl-phenethyl-ammonium
SMILES [?]:
C=CCC(c1ccco1)[NH2+]CCc2ccccc2
InChi [?]:
InChI=1/C16H19NO/c1-2-7-15(16-10-6-13-18-16)17-12-11-14-8-4-3-5-9-14/h2-6,8-10,13,15,17H,1,7,11-12H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,7,3,14,18,6,12,11,8,13,4,5,10,9/E:(4,5)(8,9)/rA:18cCCCCCCCCON+CCCCCCCC/rB:d1;s2;s3;s4;d5;s6;d7;s5s8;s4;s10;s11;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H20NO+
All Atoms:18
Heavy Atoms:18
Chiral Atoms:1
ZAP Information [?]
Total:-20.3082
Area:470.021
Solvation:-32.0587
Coulombic:23.116
Bond Count [?]
All:19
Single:13
Double:6
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:242.336
H-Bond Donors:2
H-Bond Acceptors:1
XLogP:3.19
LogP (Chemaxon):3.61

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