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1064-48-8 | Acid Black 1
CAS No: 1064-48-8 Catalog No: AG0039RD MDL No:MFCD00004017
Product Description
Catalog Number:
AG0039RD
Chemical Name:
Acid Black 1
CAS Number:
1064-48-8
Molecular Formula:
C22H14N6Na2O9S2
Molecular Weight:
616.4909
MDL Number:
MFCD00004017
IUPAC Name:
disodium;4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate
InChI:
InChI=1S/C22H16N6O9S2.2Na/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31;;/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2
InChI Key:
AOMZHDJXSYHPKS-UHFFFAOYSA-L
SMILES:
O=C1c2c(cc(c(c2N)N=Nc2ccc(cc2)[N+](=O)[O-])S(=O)(=O)[O-])C=C(/C/1=N/Nc1ccccc1)S(=O)(=O)[O-].[Na+].[Na+]
UNII:
SZT789770M
Properties
Complexity:
1110
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
616.006g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
616.487g/mol
Monoisotopic Mass:
616.006g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
273A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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