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131814-53-4 | 1H-Pyrrole-2-carboxylic acid, 5,5'-methylenebis[4-butyl-3-methyl-
CAS No: 131814-53-4 Catalog No: AG000ZSA MDL No:
Product Description
Catalog Number:
AG000ZSA
Chemical Name:
1H-Pyrrole-2-carboxylic acid, 5,5'-methylenebis[4-butyl-3-methyl-
CAS Number:
131814-53-4
Molecular Formula:
C21H30N2O4
Molecular Weight:
374.4739
IUPAC Name:
4-butyl-5-[(3-butyl-5-carboxy-4-methyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
InChI:
InChI=1S/C21H30N2O4/c1-5-7-9-14-12(3)18(20(24)25)22-16(14)11-17-15(10-8-6-2)13(4)19(23-17)21(26)27/h22-23H,5-11H2,1-4H3,(H,24,25)(H,26,27)
InChI Key:
CTHSOGAFZKOPLP-UHFFFAOYSA-N
SMILES:
CCCCc1c(Cc2[nH]c(c(c2CCCC)C)C(=O)O)[nH]c(c1C)C(=O)O
Properties
Complexity:
468
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
374.221g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
374.481g/mol
Monoisotopic Mass:
374.221g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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