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| CAS No.: | 93982-35-5 |
|---|---|
| Name: | 1,1'-[1,3-butadiene-1,4-diylbis[(5-methyl-2,6-benzoxazolediyl)methylene]]dipyridinium dichloride |
| Molecular Structure: | |
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| Formula: | C32H28Cl2N4O2 |
| Molecular Weight: | 567.46456 |
| Synonyms: | 1,1'-(1,3-Butadiene-1,4-diylbis((5-methyl-2,6-benzoxazolediyl)methylene))dipyridinium dichloride; |
| EINECS: | 301-224-4 |
| PSA: | 59.82000 |
| LogP: | -0.80800 |
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- Total:3 Page 1 of 1 1
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Specification
The Pyridinium,1,1'-[1,3-butadiene-1,4-diylbis[(5-methyl-2,6-benzoxazolediyl)methylene]]bis-,dichloride (9CI), with the CAS registry number 93982-35-5, is also known as 1,1'-(1,3-Butadiene-1,4-diylbis((5-methyl-2,6-benzoxazolediyl)methylene))dipyridinium dichloride. Its EINECS registry number is 301-224-4. This chemical's molecular formula is C32H28Cl2N4O2 and molecular weight is 567.46456. Its IUPAC name is called 5-methyl-2-[4-[5-methyl-6-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-yl]buta-1,3-dienyl]-6-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazole dichloride.
Physical properties of Pyridinium,1,1'-[1,3-butadiene-1,4-diylbis[(5-methyl-2,6-benzoxazolediyl)methylene]]bis-,dichloride (9CI): (1)H-Bond Donor: 0; (2)H-Bond Acceptor: 6; (3)Rotatable Bond Count: 5; (4)Exact Mass: 566.127631; (5)MonoIsotopic Mass: 566.127631; (6)Topological Polar Surface Area: 59.8; (7)Heavy Atom Count: 40; (8)Formal Charge: 0; (9)Complexity: 883; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 0; (12)Undefined Atom StereoCenter Count: 2; (13)Defined Bond StereoCenter Count: 2; (14)Undefined Bond StereoCenter Count: 0; (15)Covalently-Bonded Unit Count: 3.
You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].[Cl-].Cc2cc3nc(oc3cc2C[n+]1ccccc1)C=CC=Cc4nc5cc(C)c(cc5o4)C[n+]6ccccc6
(2)InChI: InChI=1/C32H28N4O2.2ClH/c1-23-17-27-29(19-25(23)21-35-13-7-3-8-14-35)37-31(33-27)11-5-6-12-32-34-28-18-24(2)26(20-30(28)38-32)22-36-15-9-4-10-16-36;;/h3-20H,21-22H2,1-2H3;2*1H/q+2;;/p-2
(3)InChIKey: PPMSUIPIXMKOBG-NUQVWONBAE