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Ethanaminium, N-[4-[[3,4-bis(sulfomethyl)phenyl][4-(diethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt, sodium salt (1:1)

HCID 110424
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Basic information

CAS
68516-63-2
Standard SMILES
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(CS(=O)(=O)[O-])c(CS(=O)(=O)[O-])c2)cc1.[Na+]
InChIKey
BDIHWSFSKPEOIW-UHFFFAOYSA-M
Molecular formula
C29H35N2NaO6S2
Average molar mass
594.7 g/mol
Monoisotopic mass
594.18342347

Names & identifiers

Preferred name
Ethanaminium, N-[4-[[3,4-bis(sulfomethyl)phenyl][4-(diethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt, sodium salt (1:1)
IUPAC
sodium [4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-2-(sulfonatomethyl)phenyl]methanesulfonate
English name
hydrogen [4-[4-(diethylamino)-3',4'-bis(sulphonatomethyl)benzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, monosodium salt
Molecular formula
C29H35N4NaO8S2
Molecular weight
654.72997

Names & synonyms

EINECS 271-168-268516-63-2Ethanaminium, N-(4-((3,4-bis(sulfomethyl)phenyl)(4-(diethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-, inner salt, sodium saltEthanaminium, N-(4-((3,4-bis(sulfomethyl)phenyl)(4-(diethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-, inner salt, sodium salt (1:1)Ethanaminium, N-[4-[[3,4-bis(sulfomethyl)phenyl][4-(diethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt, sodium saltEthanaminium, N-[4-[[3,4-bis(sulfomethyl)phenyl][4-(diethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt, sodium salt (1:1)RefChem:138112DTXSID30988180BDIHWSFSKPEOIW-UHFFFAOYSA-MHydrogen (4-(4-(diethylamino)-3',4'-bis(sulphonatomethyl)benzhydrylidene)cyclohexa-2,5-dien-1-ylidene)diethylammonium, monosodium saltSodium (4-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-1,2-phenylene)dimethanesulfonateN-[4-[4-Diethylaminophenyl[3-(sulfonatomethyl)-4-(sodiosulfomethyl)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethylethanaminium
Show more names
hydrogen [4-[4-(diethylamino)-3',4'-bis(sulphonatomethyl)benzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, monosodium salt

Database identifiers

CAS
68516-63-2
PubChem CID
110424
DTXSID
DTXSID30988180
EC Number
271-168-2

Properties

Computed structural properties

Topological polar surface area
137 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
7
Rotatable bonds
9
Heavy atoms
40
Formal charge
0
Complexity
1,070

Physicochemical properties

EPA Substance Registry System
4 · Ethanaminium, N-[4-[[3,4-bis(sulfomethyl)phenyl][4-(diethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt, sodium salt (68516-63-2)
TSCA
TSCA listed

Safety & regulation

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

Safety data

tsca
TSCA listed

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationEthanaminium, N-[4-[[3,4-bis(sulfomethyl)phenyl][4-(diethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt, sodium salt (1:1): INACTIVE

Related reactions

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Compound notes

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