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API & reference standards

Propoxyphene Napsylate CII

Propoxyphene Napsylate CII is listed in the API and reference-standard collection. Its represented structure has formula C32H39NO6S and a calculated molecular weight of 565.73 g/mol.

2D chemical structure

O O N H 2 O O S O H O ( S ) ( R )

Chemical identity

Catalog name
Propoxyphene Napsylate CII
Common name
Propoxyphene Napsylate CII
Chemical name
[(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;naphthalene-2-sulfonic acid;hydrate
CAS
Not available
SMILES
CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.O.O=S(=O)(O)c1ccc2ccccc2c1
InChI
InChI=1S/C22H29NO2.C10H8O3S.H2O/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13);1H2/t18-,22+;;/m1../s1
InChIKey
GBKONKCASNNUQD-VGHSCWAPSA-N

Record ID: Ad9a0c9c77498

Computed properties

C32H39NO6S Molecular formula
565.732 g/molMolecular weight
565.2498 DaMonoisotopic exact mass
115.41 ŲTopological polar surface area
5.5373 Calculated LogP (Wildman–Crippen)
159.7434 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 3 disconnected components. Calculations retain all represented components.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 0 10 20 30 40 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight565.73290.16
Calculated LogP (Wildman–Crippen)5.537392.74
Topological polar surface area115.4179.82
Hydrogen-bond acceptors565.12
Hydrogen-bond donors138.08
Rotatable bonds (strict)986.25

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC32H39NO6Sdimensionless
Molecular weight565.732g/mol
Monoisotopic exact mass565.2498Da
Topological polar surface area115.41Ų
Calculated LogP (Wildman–Crippen)5.5373dimensionless
Molar refractivity (Wildman–Crippen)159.7434cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors1count
Rotatable bonds (strict)9count
Heavy atoms40count
Heteroatoms8count
Rings4count
Aromatic rings4count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles4count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2812fraction
Formal charge0e
Disconnected components3count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area237.0268Ų
Valence electrons214count
Radical electrons0count
Bertz complexity1,458.7931index
Balaban J0index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Propoxyphene Napsylate CII

PDE, HBEL and impurity assessment for Propoxyphene Napsylate CII

For a substance-specific assessment, request a PDE report for Propoxyphene Napsylate CII or explore HBEL derivation for Propoxyphene Napsylate CII. These services address exposure limits using toxicological evidence and the intended use of the substance.

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Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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