AG002POP

24868-20-0 | sodium 1-[(E)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]-4-oxo-4,5-dihydro-1H-imidazol-2-olate hydrate

AG002POP

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CAS Number	24868-20-0
Catalog Number	AG002POP(AGN-PC-0R0LIJ)
Chemical Name	sodium 1-[(E)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]-4-oxo-4,5-dihydro-1H-imidazol-2-olate hydrate
IUPAC Name	disodium;3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-oxo-4H-imidazol-5-olate;heptahydrate
InChI	InChI=1S/2C14H10N4O5.2Na.7H2O/c2*19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;;;;;;;;;/h2*1-7H,8H2,(H,16,19,20);;;7*1H2/q;;2*+1;;;;;;;/p-2/b2*15-7+;;;;;;;;;
InChI Key	LTWQNYPDAUSXBC-CDJGKPBYSA-L
MDL Number	MFCD00079130
Molecular Formula	C28H34N8Na2O17
Molecular Weight	800.5925
SMILES	[H]O[H].O=C(N1)N(/N=C/C2=CC=C(C3=CC=C([N+]([O-])=O)C=C3)O2)CC1=O.[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].O=C(N4)N(/N=C/C5=CC=C(C6=CC=C([N+]([O-])=O)C=C6)O5)CC4=O.[Na+].[Na+]
UNII	287M0347EV
Synonyms	Dantrium, Dantrolene, Dantrolene Sodium, Sodium, Dantrolene, DANTROLENE SODIUM, Dantamacrin, Dantrix, UNII-287M0347EV, Dantrium, 24868-20-0, Dantrolene sodium hemiheptahydrate, 287M0347EV, 1-((5-(p-Nitrophenyl)furfurylidene)amino)hydantoin sodium salt hydrate, F-440, Dantrolene Sodium Hydrate, F 440, Dantrium (TN), disodium;1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidin-3-ide-2,4-dione;heptahydrate, Dantrolene sodium [USAN:USP:BAN:JAN], Hydantoin, 1-((5-(p-nitrophenyl)furfurylidene)amino)-, sodium salt, hydrate (2:7), 2,4-Imidazolidinedione, 1-(((5-(4-nitrophenyl)-2-furanyl)methylene)amino)-, sodium salt, hydrate (2:7), Dantrolene sodium (USAN), CHEBI:184644, Dantrolene sodium hydrate (JP17), Dantrolene sodium hydrate (2:2:7), AKOS015902289, FT-0082847, D02274, A817527, C-22163, J-015708, I14-13402, disodium 3-[(E)-[5-(4-nitrophenyl)-2-furanyl]methylideneamino]-5-oxo-4H-imidazol-2-olate heptahydrate, disodium 3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-oxidanylidene-4H-imidazol-2-olate heptahydrate, sodium 3-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-2,5-dioxoimidazolidin-1-ide--water (2/7), dantrolene, Dantrolenesodium, C14H9N4NaO5.7/2H2O, CID9568637, Dantrolene, Sodium Salt Hemiheptahydrate, C14-H9-N4-Na-O5.7/2H2-O, A16146, 2,4-Imidazolidinedione, 1-[[[5-(4-nitrophenyl)-2-furanyl]methylene]amino]-, sodium salt, hydrate (2:7),

Complexity	536
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	11
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Exact Mass	798.168g/mol
Formal Charge	0
Heavy Atom Count	55
Hydrogen Bond Acceptor Count	19
Hydrogen Bond Donor Count	7
Isotope Atom Count	0
Molecular Weight	798.583g/mol
Monoisotopic Mass	798.168g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	261A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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