CID 21044655

1h-imidazolium, 2,2'-((6-(dimethylamino)-1,3,5-triazine-2,4-diyl)bis(imino-4,1-phenyleneimino-4,1-phenylene-2,1-diazenediyl))bis(1,3-dimethyl-, chloride (1:2)

Structural Information

Molecular Formula
C39H42N16
SMILES
CN1C=C[N+](=C1N=NC2=CC=C(C=C2)NC3=CC=C(C=C3)NC4=NC(=NC(=N4)N(C)C)NC5=CC=C(C=C5)NC6=CC=C(C=C6)N=NC7=[N+](C=CN7C)C)C
InChI
InChI=1S/C39H40N16/c1-51(2)37-45-35(42-31-11-7-27(8-12-31)40-29-15-19-33(20-16-29)47-49-38-52(3)23-24-53(38)4)44-36(46-37)43-32-13-9-28(10-14-32)41-30-17-21-34(22-18-30)48-50-39-54(5)25-26-55(39)6/h7-26H,1-6H3,(H2,42,43,44,45,46,47,48)/p+2
InChIKey
RKTBKMCEOASTMN-UHFFFAOYSA-P
Compound name
4-N,6-N-bis[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]phenyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

734.3778 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.38508 252.4
[M+Na]+ 757.36702 254.0
[M-H]- 733.37052 272.6
[M+NH4]+ 752.41162 243.7
[M+K]+ 773.34096 236.6
[M+H-H2O]+ 717.37506 238.7
[M+HCOO]- 779.37600 278.5
[M+CH3COO]- 793.39165 295.9
[M+Na-2H]- 755.35247 268.3
[M]+ 734.37725 313.8
[M]- 734.37835 313.8
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

patents stripe