What is the molecular formula of disodium 2-[4-[[1-[[(2-methoxy-5-methyl-4-sulphonatophenyl)amino]carbonyl]-2-oxopropyl]azo]phenyl]-6-methylbenzothiazole-7-sulphonate?
The molecular formula is C26H22N4Na2O9S3.
What is the IUPAC name of the compound?
The IUPAC name is disodium;2-[4-[[1-(2-methoxy-5-methyl-4-sulfonatoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate.
What is the InChI of the compound?
The InChI is InChI=1S/C26H24N4O9S3.2Na/c1-13-5-10-18-23(24(13)42(36,37)38)40-26(28-18)16-6-8-17(9-7-16)29-30-22(15(3)31)25(32)27-19-11-14(2)21(41(33,34)35)12-20(19)39-4;;/h5-12,22H,1-4H3,(H,27,32)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2.
What is the canonical SMILES of the compound?
The canonical SMILES is CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC(C(=O)C)C(=O)NC4=C(C=C(C(=C4)C)S(=O)(=O)[O-])OC)S(=O)(=O)[O-].[Na+].[Na+].
What is the CAS number of the compound?
The CAS number is 72705-26-1.
What is the molecular weight of the compound?
The molecular weight is 676.7 g/mol.
How many hydrogen bond donor atoms are in the compound?
There is 1 hydrogen bond donor atom in the compound.
How many hydrogen bond acceptor atoms are in the compound?
There are 13 hydrogen bond acceptor atoms in the compound.
How many rotatable bonds are in the compound?
There are 7 rotatable bonds in the compound.
What is the exact mass of the compound?
The exact mass is 676.03443038 g/mol.
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