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74336-37-1 | CALCIUM (4E)-3-OXO-4-[(1-SULFONATONAPHTHALEN-2-YL)HYDRAZINYLIDENE]NAPHTHALENE-2-CARBOXYLATE
CAS No: 74336-37-1 Catalog No: AG005C3Z MDL No:
Product Description
Catalog Number:
AG005C3Z
Chemical Name:
CALCIUM (4E)-3-OXO-4-[(1-SULFONATONAPHTHALEN-2-YL)HYDRAZINYLIDENE]NAPHTHALENE-2-CARBOXYLATE
CAS Number:
74336-37-1
Molecular Formula:
C21H12CaN2O6S
Molecular Weight:
460.4728
IUPAC Name:
calcium;2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
InChI:
InChI=1S/C21H14N2O6S.Ca/c24-19-16(21(25)26)11-13-6-2-3-7-14(13)18(19)23-22-17-10-9-12-5-1-4-8-15(12)20(17)30(27,28)29;/h1-11,24H,(H,25,26)(H,27,28,29);/q;+2/p-2
InChI Key:
OVHKKOQGPOYPLY-UHFFFAOYSA-L
SMILES:
[O-]C(=O)C1=Cc2ccccc2/C(=N\Nc2ccc3c(c2S(=O)(=O)[O-])cccc3)/C1=O.[Ca+2]
EC Number:
229-142-3
UNII:
BAN556989E
Properties
Complexity:
753
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
460.004g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
460.473g/mol
Monoisotopic Mass:
460.004g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
151A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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