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85187-25-3 | 2-Docosanesulfonicacid, 1-[[4,5-dihydro-5-oxo-1-(phenylmethyl)-1H-pyrazol-3-yl]amino]-1-oxo-
CAS No: 85187-25-3 Catalog No: AG004MJ6 MDL No:
Product Description
Catalog Number:
AG004MJ6
Chemical Name:
2-Docosanesulfonicacid, 1-[[4,5-dihydro-5-oxo-1-(phenylmethyl)-1H-pyrazol-3-yl]amino]-1-oxo-
CAS Number:
85187-25-3
Molecular Formula:
C32H53N3O5S
Molecular Weight:
591.8453
IUPAC Name:
1-[(1-benzyl-5-oxo-4H-pyrazol-3-yl)amino]-1-oxodocosane-2-sulfonic acid
InChI:
InChI=1S/C32H53N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29(41(38,39)40)32(37)33-30-26-31(36)35(34-30)27-28-23-20-19-21-24-28/h19-21,23-24,29H,2-18,22,25-27H2,1H3,(H,33,34,37)(H,38,39,40)
InChI Key:
OTTPKZJATIFDTG-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCCCC(S(=O)(=O)O)C(=O)NC1=NN(C(=O)C1)Cc1ccccc1
EC Number:
286-113-8
Properties
Complexity:
865
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
591.371g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
591.852g/mol
Monoisotopic Mass:
591.371g/mol
Rotatable Bond Count:
24
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
10.4
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