CAS No.116-95-0,ACID BLUE 1 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	116-95-0
Name:	ACID BLUE 1

Formula:	C₂₇H₃₁N₂NaO₆S₂
Molecular Weight:	544.68
Synonyms:	C.I. AcidBlue 1 (8CI);Ethanaminium,N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-,hydroxide, inner salt;
EINECS:	204-934-1
Solubility:	Soluble in water
Safety:	24/25
PSA:	137.41000
LogP:	5.92380

Total:24 Page 1 of 1 1

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Specification

The Ethanaminium,N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-,inner salt, with the CAS registry number 116-95-0, is also known as C.I. AcidBlue 1 (8CI). Its EINECS number is 204-934-1. This chemical's molecular formula is C₂₇H₃₁N₂NaO₆S₂ and molecular weight is 544.68. What's more, its systematic name is 4-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-3-sulfobenzenesulfonate.

Physical properties of Ethanaminium,N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-,inner salt are: (1)#H bond acceptors: 8; (2)#H bond donors: 2; (3)#Freely Rotating Bonds: 9; (4)Polar Surface Area: 120.75 Å².

When you are using this chemical, please be cautious about it as the following:
It should be avoided contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]S(=O)(=O)c1ccc(c(c1)S(=O)(=O)O)C(=C2/C=C\C(=[N+](/CC)CC)\C=C2)\c3ccc(N(CC)CC)cc3
(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)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)
(3)InChIKey: IKHKJYWPWWBSFZ-UHFFFAOYAZ