Chemical ID: 6730287

c1cc[nH+]c(c1)N2C([NH+]3CCCC3C2=O)c4cccnc4
Chemical ID:
6730287
Name [?]:
7-(1H-pyridin-2-yl)-8-(3-pyridyl)-7-aza-1-azoniabicyclo[3.3.0]octan-6-one
SMILES [?]:
c1cc[nH+]c(c1)N2C([NH+]3CCCC3C2=O)c4cccnc4
InChi [?]:
InChI=1/C16H16N4O/c21-16-13-6-4-10-19(13)15(12-5-3-8-17-11-12)20(16)14-7-1-2-9-18-14/h1-3,5,7-9,11,13,15H,4,6,10H2/p+2
InChi Info:
AuxInfo=1/1/N:1,2,18,11,17,12,6,19,3,10,21,16,13,5,8,14,20,4,9,7,15/rA:21cCCCN+CCNCN+CCCCCOCCCCNC/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s9s12;s7s13;d14;s8;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H18N4O+2
All Atoms:39
Heavy Atoms:21
Chiral Atoms:3
ZAP Information [?]
Total:-82.3673
Area:441.047
Solvation:-93.3935
Coulombic:56.0578
Bond Count [?]
All:24
Single:17
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:282.34
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.52
LogP (Chemaxon):1.54

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