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101670-76-2 | 3-Isoxazolidinone, 4,4'-[2,5-furandiylbis(methylidynenitrilo)]bis-, calcium salt (1:1) (9CI)
CAS No: 101670-76-2 Catalog No: AG00055R MDL No:
Product Description
Catalog Number:
AG00055R
Chemical Name:
3-Isoxazolidinone, 4,4'-[2,5-furandiylbis(methylidynenitrilo)]bis-, calcium salt (1:1) (9CI)
CAS Number:
101670-76-2
Molecular Formula:
C24H26CaN8O10
Molecular Weight:
626.5888
IUPAC Name:
calcium;1-[5-[(3-oxido-4,5-dihydro-1,3-oxazol-3-ium-4-yl)iminomethyl]furan-2-yl]-N-(3-oxido-1,3-oxazolidin-4-yl)methanimine
InChI:
InChI=1S/2C12H13N4O5.Ca/c2*17-15-7-19-5-11(15)13-3-9-1-2-10(21-9)4-14-12-6-20-8-16(12)18;/h2*1-4,7,11-12H,5-6,8H2;/q2*-1;+2
InChI Key:
GVBXIZHNBDICSN-UHFFFAOYSA-N
SMILES:
[O-]N1COCC1N=Cc1ccc(o1)C=NC1COC=[N+]1[O-].[O-]N1COCC1N=Cc1ccc(o1)C=NC1COC=[N+]1[O-].[Ca+2]
Properties
Complexity:
455
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
626.14g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
626.596g/mol
Monoisotopic Mass:
626.14g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
223A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
4
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