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155863-03-9 | Pyridinium, 4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]-1-[[3-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]phenyl]methyl]-, bromide (1:1)
CAS No: 155863-03-9 Catalog No: AG001OB4 MDL No:
Product Description
Catalog Number:
AG001OB4
Chemical Name:
Pyridinium, 4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]-1-[[3-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]phenyl]methyl]-, bromide (1:1)
CAS Number:
155863-03-9
Molecular Formula:
C29H24BrN3O6
Molecular Weight:
590.4214
IUPAC Name:
(2,5-dioxopyrrolidin-1-yl) 3-[[4-[2-(3,4-dihydro-2H-chromen-6-yl)-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]methyl]benzoate;bromide
InChI:
InChI=1S/C29H24N3O6.BrH/c33-26-8-9-27(34)32(26)38-29(35)23-4-1-3-19(15-23)18-31-12-10-20(11-13-31)25-17-30-28(37-25)22-6-7-24-21(16-22)5-2-14-36-24;/h1,3-4,6-7,10-13,15-17H,2,5,8-9,14,18H2;1H/q+1;/p-1
InChI Key:
LSKYMYVQAVWWBK-UHFFFAOYSA-M
SMILES:
O=C1CCC(=O)N1OC(=O)c1cccc(c1)C[n+]1ccc(cc1)c1cnc(o1)c1ccc2c(c1)CCCO2.[Br-]
Properties
Complexity:
860
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
589.085g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
590.43g/mol
Monoisotopic Mass:
589.085g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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