Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Mequitazine N-Oxide

Mequitazine N-Oxide is listed in the pharmaceutical impurity collection. Its represented structure has formula C20H22N2OS and a calculated molecular weight of 338.48 g/mol.

2D chemical structure

O - N + N S C

Chemical identity

Catalog name
Mequitazine N-Oxide
Common name
Mequitazine N-Oxide
Chemical name
10-[(1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl)methyl]phenothiazine
CAS
Not available
SMILES
[O-][N+]12CCC(CC1)C(CN1c3ccccc3Sc3ccccc31)C2
InChI
InChI=1S/C20H22N2OS/c23-22-11-9-15(10-12-22)16(14-22)13-21-17-5-1-3-7-19(17)24-20-8-4-2-6-18(20)21/h1-8,15-16H,9-14H2
InChIKey
MHZVWSKNBSTRAF-UHFFFAOYSA-N
Associated API
Matrix - API Family Mequitazine

Record ID: A1b58061386c2

Computed properties

C20H22N2OS Molecular formula
338.476 g/molMolecular weight
338.1453 DaMonoisotopic exact mass
26.3 ŲTopological polar surface area
4.6437 Calculated LogP (Wildman–Crippen)
98.4554 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 1 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 0 5 10 15 20 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 weight338.47655.23
Calculated LogP (Wildman–Crippen)4.643786.31
Topological polar surface area26.310.80
Hydrogen-bond acceptors333.13
Hydrogen-bond donors011.28
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC20H22N2OSdimensionless
Molecular weight338.476g/mol
Monoisotopic exact mass338.1453Da
Topological polar surface area26.3Ų
Calculated LogP (Wildman–Crippen)4.6437dimensionless
Molar refractivity (Wildman–Crippen)98.4554cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors0count
Rotatable bonds (strict)2count
Heavy atoms24count
Heteroatoms4count
Rings6count
Aromatic rings2count
Aliphatic rings4count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles4count
Saturated heterocycles3count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms2count
Labute approximate surface area146.9916Ų
Valence electrons124count
Radical electrons0count
Bertz complexity724.2391index
Balaban J1.5147index

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 Mequitazine N-Oxide

Qualification and safety assessment of Mequitazine N-Oxide

Explore toxicological qualification of Mequitazine N-Oxide and ICH M7 mutagenic impurity assessment of Mequitazine N-Oxide for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Mequitazine N-Oxide and acceptable intake and limit justification for Mequitazine N-Oxide. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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.

Discuss an assessment for Mequitazine N-Oxide

Explore Altox services and software through the Altox Pharma-Hub.