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131970-79-1 | 1H-Pyrrole-3,4-dicarboxylic acid, 1,1'-(1,6-hexanediyl)bis[2,5-dimethyl-, 3,3',4,4'-tetraethyl ester
CAS No: 131970-79-1 Catalog No: AG00100D MDL No:
Product Description
Catalog Number:
AG00100D
Chemical Name:
1H-Pyrrole-3,4-dicarboxylic acid, 1,1'-(1,6-hexanediyl)bis[2,5-dimethyl-, 3,3',4,4'-tetraethyl ester
CAS Number:
131970-79-1
Molecular Formula:
C30H44N2O8
Molecular Weight:
560.6790
IUPAC Name:
diethyl 1-[6-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]hexyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
InChI:
InChI=1S/C30H44N2O8/c1-9-37-27(33)23-19(5)31(20(6)24(23)28(34)38-10-2)17-15-13-14-16-18-32-21(7)25(29(35)39-11-3)26(22(32)8)30(36)40-12-4/h9-18H2,1-8H3
InChI Key:
SSSFVNZAQRAFEX-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c(C(=O)OCC)c(n(c1C)CCCCCCn1c(C)c(c(c1C)C(=O)OCC)C(=O)OCC)C
Properties
Complexity:
724
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
560.31g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
560.688g/mol
Monoisotopic Mass:
560.31g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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