(1) Penethamate hydriodide

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Basic information

CAS: 7778-19-0
Standard SMILES: CCN(CC)CCOC(=O)C1N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1(C)C
InChIKey: AFKRZUUZFWTBCC-UHFFFAOYSA-N
Molecular formula: C22H31N3O4S
Average molar mass: 433.6 g/mol
Monoisotopic mass: 433.20352765

Names & identifiers

Preferred name: (1) Penethamate hydriodide
IUPAC: 2-(diethylamino)ethyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Names & synonyms

(1) penethamate hydriodide7778-19-0DTXSID302747722-(Diethylamino)ethyl 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate2-(Diethylamino)ethyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylatePenethamate;penethamate hydroiodide;Penethacillin;PENICILLINGDIETHYLAMINOETHYLESTER;(2S,5|A)-3,3-Dimethyl-7-oxo-6|A-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2|A-carboxylic acid 2-(diethylamino)ethyl ester;(6|A-[(Phenylacetyl)amino]penicillanic acid 2-(diethylamino)ethyl) ester

Database identifiers

CAS: 7778-19-0
PubChem CID: 24498
DTXSID: DTXSID30274772

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 104 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 10
Heavy atoms: 30
Formal charge: 0
Complexity: 646

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Compound notes

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