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100988-63-4 | Pyridinium, 1-[[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, iodide (1:1)
CAS No: 100988-63-4 Catalog No: AG0003DL MDL No:
Product Description
Catalog Number:
AG0003DL
Chemical Name:
Pyridinium, 1-[[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, iodide (1:1)
CAS Number:
100988-63-4
Molecular Formula:
C13H14IN3O3S
Molecular Weight:
419.2380
IUPAC Name:
7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;iodide
InChI:
InChI=1S/C13H13N3O3S.HI/c14-9-11(17)16-10(13(18)19)8(7-20-12(9)16)6-15-4-2-1-3-5-15;/h1-5,9,12H,6-7,14H2;1H
InChI Key:
SZYIIYPUOUTNDY-UHFFFAOYSA-N
SMILES:
N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[n+]1ccccc1.[I-]
EC Number:
423-260-0
Properties
Complexity:
474
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
418.98g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
419.237g/mol
Monoisotopic Mass:
418.98g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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