The Pigment Red 49:1, with the CAS registry number 1103-38-4 and EINECS registry number 214-160-6, has the systematic name of barium bis{2-[(2Z)-2-(2-oxonaphthalen-1(2H)-ylidene)hydrazinyl]naphthalene-1-sulfonate}. It is a kind of red powder, which is slightly soluble in hot water, ethanol, acetone and sodium hydroxide solution. It belogns to the product category of Organic-metal salt. And the molecular formula of the chemical is C40H26BaN4O8S2. What's more, it is a kind of economical pigment, and always used as tinting colour of Ink, watercolor and oil.
The physical properties of Pigment Red 49:1 are as followings: (1)ACD/LogP: 4.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 95.42 Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: [Ba+2].[O-]S(=O)(=O)c1c4c(ccc1N\N=C2\c3ccccc3\C=C/C2=O)cccc4.[O-]S(=O)(=O)c1c4c(ccc1N/N=C2/c3ccccc3\C=C/C2=O)cccc4
(2)InChI: InChI=1/2C20H14N2O4S.Ba/c2*23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h2*1-12,21H,(H,24,25,26);/q;;+2/p-2/b2*22-19-;
(3)InChIKey: MMXGUEISHWEPDM-IZJLSPTCBJ
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