Chemical ID: 6493787

CC1=NC2=C([NH+]1C)CC[NH+](C2)CC(c3ccc(cc3)OC)O
Chemical ID:
6493787
Name [?]:
2-(7,8-dimethyl-9-aza-3,7-diazoniabicyclo[4.3.0]nona-8,10-dien-3-yl)-1-(4-methoxyphenyl)-ethanol
SMILES [?]:
CC1=NC2=C([NH+]1C)CC[NH+](C2)CC(c3ccc(cc3)OC)O
InChi [?]:
InChI=1/C17H23N3O2/c1-12-18-15-10-20(9-8-16(15)19(12)2)11-17(21)13-4-6-14(22-3)7-5-13/h4-7,17,21H,8-11H2,1-3H3/p+2
InChi Info:
AuxInfo=1/1/N:1,7,21,15,19,16,18,8,9,11,12,2,14,17,4,5,13,3,6,10,22,20/E:(4,5)(6,7)/rA:22cCCNCCN+CCCN+CCCCCCCCCOCO/rB:s1;d2;s3;d4;s2s5;s6;s5;s8;s9;s4s10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s20;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H25N3O2+2
All Atoms:22
Heavy Atoms:22
Chiral Atoms:3
ZAP Information [?]
Total:-87.0821
Area:512.763
Solvation:-99.9012
Coulombic:76.7959
Bond Count [?]
All:24
Single:19
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:303.399
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:1.45
LogP (Chemaxon):-0.17

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