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85030-39-3 | DISODIUM 2-[3-(2-METHOXY-4-NITROPHENYL)-1-METHYLTRIAZEN-2-YL]-5-SULFONATOBENZOATE
CAS No: 85030-39-3 Catalog No: AG0050AV MDL No:
Product Description
Catalog Number:
AG0050AV
Chemical Name:
DISODIUM 2-[3-(2-METHOXY-4-NITROPHENYL)-1-METHYLTRIAZEN-2-YL]-5-SULFONATOBENZOATE
CAS Number:
85030-39-3
Molecular Formula:
C15H12N4Na2O8S
Molecular Weight:
454.3223
IUPAC Name:
disodium;2-[(2-methoxy-4-nitroanilino)-(methylideneamino)amino]-5-sulfonatobenzoate
InChI:
InChI=1S/C15H14N4O8S.2Na/c1-16-18(17-12-5-3-9(19(22)23)7-14(12)27-2)13-6-4-10(28(24,25)26)8-11(13)15(20)21;;/h3-8,17H,1H2,2H3,(H,20,21)(H,24,25,26);;/q;2*+1/p-2
InChI Key:
KBCHIUVAXNQLGV-UHFFFAOYSA-L
SMILES:
COc1cc(ccc1NN(c1ccc(cc1C(=O)[O-])S(=O)(=O)[O-])N=C)[N+](=O)[O-].[Na+].[Na+]
EC Number:
285-163-8
Properties
Complexity:
672
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.017g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
454.321g/mol
Monoisotopic Mass:
454.017g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
188A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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