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Benzothiazolium, 2-[2-methyl-3-[3-(3-sulfobutyl)-2(3H)-benzothiazolylidene]-1-propen-1-yl]-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)

HCID 112607
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Basic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
63149-02-0
Standard SMILES
CC(=Cc1sc2ccccc2[n+]1CCC(C)S(=O)(=O)[O-])C=C1Sc2ccccc2N1CCC(C)S(=O)(=O)O.CCN(CC)CC
InChIKey
KCSSBAQVWVNGSY-UHFFFAOYSA-N
Molecular formula
C26H30N2O6S4.C6H15N
Average molar mass
696 g/mol
Monoisotopic mass
695.21912086

Names & identifiers

Preferred name
Benzothiazolium, 2-[2-methyl-3-[3-(3-sulfobutyl)-2(3H)-benzothiazolylidene]-1-propen-1-yl]-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)
IUPAC
N,N-diethylethanamine;4-[2-[2-methyl-3-[3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonate

Names & synonyms

EINECS 263-950-763149-02-0RefChem:118598Hydrogen 2-(2-methyl-3-(3-(3-sulphonatobutyl)-3H-benzothiazol-2-ylidene)prop-1-enyl)-3-(3-sulphonatobutyl)benzothiazolium, compound with triethylamine (1:1)

Database identifiers

CAS
63149-02-0
PubChem CID
112607
EC Number
263-950-7

Properties

Computed structural properties

Topological polar surface area
192 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
10
Rotatable bonds
12
Heavy atoms
45
Formal charge
0
Complexity
1,110

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Hazard information

Regulatory InformationChemical: Benzothiazolium, 2-[2-methyl-3-[3-(3-sulfobutyl)-2(3H)-benzothiazolylidene]-1-propenyl]-3-(3-sulfobutyl)-, hydroxide, inner salt, compound with N,N-diethylethanamine (1:1)

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzothiazolium, 2-[2-methyl-3-[3-(3-sulfobutyl)-2(3H)-benzothiazolylidene]-1-propen-1-yl]-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1): ACTIVE

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Compound notes

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On this pageBasic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes