CAS No.68238-36-8,PATENT BLUE VIOLET Suppliers

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Basic Information

Molecular Structure:
CAS No.:	68238-36-8
Name:	PATENT BLUE VIOLET

Formula:	C₂₇H₃₂N₂O₆S₂.Na
Molecular Weight:	543.6754
Synonyms:	Ethanaminium,N-[4-[[4-(diethylamino)phenyl](2,5-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-,inner salt, sodium salt (9CI);Isosulfan blue;Lymphazurin;
PSA:	134.58000
LogP:	6.21260

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Specification

The cas register number of Isosulfan Blue is 68238-36-8. It also can be called as (4-(alpha-(p-(Diethylamino)phenyl)-2,5-disulfobenzylidene)-2,5-cyclohexadien-1-ylidene)diethylammonium hydroxide, inner salt, sodium salt and the Systematic name about this chemical is Ethanaminium, N-(4-((4-(diethylamino)phenyl)(2,5-disulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-, hydroxide, inner salt, sodium salt.

Physical properties about Isosulfan Blue are: (1)ACD/LogP: -4.07; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 8; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 137.41Å².

People can use the following data to convert to the molecule structure.
1.SMILES: CC/[N+](CC)=C1\C=C/C(/C=C1)=C(/c2ccc(cc2)N(CC)CC)c3cc(ccc3S([O-])(=O)=O)S([O-])(=O)=O
2.InChI: InChI=1/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p-1
3.InChIKey: YFKDCGWIINMRQY-REWHXWOFAL
4.Std. InChI: InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p-1
Std. InChIKey: YFKDCGWIINMRQY-UHFFFAOYSA-M .