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16421-04-8 | Acetic acid, 2-[3-[4-(benzoylamino)-2,5-dimethoxyphenyl]-1-methyl-2-triazen-1-yl]-, sodium salt (1:1)
CAS No: 16421-04-8 Catalog No: AG001UPM MDL No:
Product Description
Catalog Number:
AG001UPM
Chemical Name:
Acetic acid, 2-[3-[4-(benzoylamino)-2,5-dimethoxyphenyl]-1-methyl-2-triazen-1-yl]-, sodium salt (1:1)
CAS Number:
16421-04-8
Molecular Formula:
C18H19N4NaO5
Molecular Weight:
394.3570
IUPAC Name:
sodium;2-[[(4-benzamido-2,5-dimethoxyphenyl)diazenyl]-methylamino]acetate
InChI:
InChI=1S/C18H20N4O5.Na/c1-22(11-17(23)24)21-20-14-10-15(26-2)13(9-16(14)27-3)19-18(25)12-7-5-4-6-8-12;/h4-10H,11H2,1-3H3,(H,19,25)(H,23,24);/q;+1/p-1
InChI Key:
ASTIPCIUNSIOGR-UHFFFAOYSA-M
SMILES:
COc1cc(NC(=O)c2ccccc2)c(cc1N=NN(CC(=O)[O-])C)OC.[Na+]
EC Number:
240-469-0
Properties
Complexity:
530
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
394.125g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
394.363g/mol
Monoisotopic Mass:
394.125g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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