CID 46000

Hexamethylenebis((beta-phenothiazin-10-yl)dimethylammonium bromide)

Structural Information

Molecular Formula
C38H48N4S2
SMILES
C[N+](C)(CCCCCC[N+](C)(C)CCN1C2=CC=CC=C2SC3=CC=CC=C31)CCN4C5=CC=CC=C5SC6=CC=CC=C64
InChI
InChI=1S/C38H48N4S2/c1-41(2,29-25-39-31-17-7-11-21-35(31)43-36-22-12-8-18-32(36)39)27-15-5-6-16-28-42(3,4)30-26-40-33-19-9-13-23-37(33)44-38-24-14-10-20-34(38)40/h7-14,17-24H,5-6,15-16,25-30H2,1-4H3/q+2
InChIKey
QOEYCCFFGNTXDD-UHFFFAOYSA-N
Compound name
6-[dimethyl(2-phenothiazin-10-ylethyl)azaniumyl]hexyl-dimethyl-(2-phenothiazin-10-ylethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.33203 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.33931 240.0
[M+Na]+ 647.32125 240.1
[M-H]- 623.32475 244.5
[M+NH4]+ 642.36585 243.0
[M+K]+ 663.29519 220.9
[M+H-H2O]+ 607.32929 231.5
[M+HCOO]- 669.33023 240.1
[M+CH3COO]- 683.34588 260.9
[M+Na-2H]- 645.30670 250.8
[M]+ 624.33148 240.8
[M]- 624.33258 240.8
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

No patent data available for this compound.