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155862-97-8 | Pyridinium, 1-[2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethyl]-4-[5-(4-methoxyphenyl)-2-oxazolyl]-, methanesulfonate (1:1)
CAS No: 155862-97-8 Catalog No: AG001OA1 MDL No:
Product Description
Catalog Number:
AG001OA1
Chemical Name:
Pyridinium, 1-[2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethyl]-4-[5-(4-methoxyphenyl)-2-oxazolyl]-, methanesulfonate (1:1)
CAS Number:
155862-97-8
Molecular Formula:
C22H21N3O7S
Molecular Weight:
471.4830
IUPAC Name:
methanesulfonate;1-[2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethyl]pyrrole-2,5-dione
InChI:
InChI=1S/C21H18N3O4.CH4O3S/c1-27-17-4-2-15(3-5-17)18-14-22-21(28-18)16-8-10-23(11-9-16)12-13-24-19(25)6-7-20(24)26;1-5(2,3)4/h2-11,14H,12-13H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChI Key:
WLUHMAZNVINQRC-UHFFFAOYSA-M
SMILES:
[O-]S(=O)(=O)C.COc1ccc(cc1)c1cnc(o1)c1cc[n+](cc1)CCN1C(=O)C=CC1=O
Properties
Complexity:
656
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
471.11g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
471.484g/mol
Monoisotopic Mass:
471.11g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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