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101626-68-0 | 4H-Pyrano[3,2-g]quinoline-2,8-dicarboxylic acid, 9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl-, calcium salt (1:1)
CAS No: 101626-68-0 Catalog No: AG00050U MDL No:
Product Description
Catalog Number:
AG00050U
Chemical Name:
4H-Pyrano[3,2-g]quinoline-2,8-dicarboxylic acid, 9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl-, calcium salt (1:1)
CAS Number:
101626-68-0
Molecular Formula:
C19H15CaNO7
Molecular Weight:
409.4029
IUPAC Name:
calcium;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate
InChI:
InChI=1S/C19H17NO7.Ca/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11;/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26);/q;+2/p-2
InChI Key:
FGUNXXYEYHFDNX-UHFFFAOYSA-L
SMILES:
CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(=O)[O-])C(=O)[O-].[Ca+2]
UNII:
0983W479HH
Properties
Complexity:
742
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
409.047g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
409.407g/mol
Monoisotopic Mass:
409.047g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
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