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131970-78-0 | 1H-Pyrrole-3,4-dicarboxylic acid, 1,1'-(1,2-ethanediyl)bis[2,5-dimethyl-, 3,3',4,4'-tetraethyl ester
CAS No: 131970-78-0 Catalog No: AG00100E MDL No:
Product Description
Catalog Number:
AG00100E
Chemical Name:
1H-Pyrrole-3,4-dicarboxylic acid, 1,1'-(1,2-ethanediyl)bis[2,5-dimethyl-, 3,3',4,4'-tetraethyl ester
CAS Number:
131970-78-0
Molecular Formula:
C26H36N2O8
Molecular Weight:
504.5726
IUPAC Name:
diethyl 1-[2-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
InChI:
InChI=1S/C26H36N2O8/c1-9-33-23(29)19-15(5)27(16(6)20(19)24(30)34-10-2)13-14-28-17(7)21(25(31)35-11-3)22(18(28)8)26(32)36-12-4/h9-14H2,1-8H3
InChI Key:
LPSVSMWQRIEQQY-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c(C(=O)OCC)c(n(c1C)C(n1c(C)c(c(c1C)C(=O)OCC)C(=O)OCC)C)C
Properties
Complexity:
666
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
504.247g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
504.58g/mol
Monoisotopic Mass:
504.247g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| Tetra-ethyl 1,1'-(ethane-1,2-di-yl)bis-(2,5-dimethyl-1H-pyrrole-3,4-dicarboxyl-ate). | Acta crystallographica. Section E, Structure reports online 20101201 |
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