4-[2-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoate


Chemical Name: 4-[2-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoate
CAS Number:
Product Number: AGN-PC-0M03ST
Synonyms:
MDL No:
Molecular Formula: C20H18N3O4S-
Molecular Weight: 396.43962

Identification/Properties


Computed Properties
Molecular Weight:
527.182g/mol
XLogP3:
7.6
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
8
Rotatable Bond Count:
0
Exact Mass:
529.616g/mol
Monoisotopic Mass:
531.617g/mol
Topological Polar Surface Area:
173A^2
Heavy Atom Count:
13
Formal Charge:
0
Complexity:
36.8
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
5
Compound Is Canonicalized:
Yes

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NMR Spectrum


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Chemical Structure



The chemical structure of [(3S)-3-[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrrolidin-1-yl]methylidene-dimethylazanium (C16H24N3O4+) is quite complex and involves several stereocenters. Unfortunately, the structure is too complex to be accurately represented here in text form. However, it describes a molecule with a pyrrolidinyl group and a quaternary ammonium cation, along with a bicyclic heptene lactam moiety.