CID 3049403

1,10-bis(4-(2-ethylhexylamino)-1-pyridinium)decane dichloride

Structural Information

Molecular Formula
C36H64N4
SMILES
CCCCC(CC)CNC1=CC=[N+](C=C1)CCCCCCCCCC[N+]2=CC=C(C=C2)NCC(CC)CCCC
InChI
InChI=1S/C36H62N4/c1-5-9-19-33(7-3)31-37-35-21-27-39(28-22-35)25-17-15-13-11-12-14-16-18-26-40-29-23-36(24-30-40)38-32-34(8-4)20-10-6-2/h21-24,27-30,33-34H,5-20,25-26,31-32H2,1-4H3/p+2
InChIKey
BWQYWFBGUAPJFQ-UHFFFAOYSA-P
Compound name
N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

552.5131 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.52038 255.6
[M+Na]+ 575.50232 251.3
[M-H]- 551.50582 255.7
[M+NH4]+ 570.54692 256.1
[M+K]+ 591.47626 232.3
[M+H-H2O]+ 535.51036 247.1
[M+HCOO]- 597.51130 268.6
[M+CH3COO]- 611.52695 251.9
[M+Na-2H]- 573.48777 254.1
[M]+ 552.51255 258.6
[M]- 552.51365 258.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.