Rupatadine trihydrochloride
Basic information
- CAS
156611-76-6- Standard SMILES
Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1.Cl.Cl.Cl- InChIKey
BQFOTHHRVVHLEW-UHFFFAOYSA-N- Molecular formula
- C26H29Cl4N3
- Average molar mass
- 525.3 g/mol
- Monoisotopic mass
- 523.111559
Names & identifiers
- Preferred name
- Rupatadine trihydrochloride
- IUPAC
- 13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;trihydrochloride
- English name
- rupatadine
- Molecular formula
- C26H26ClN3.3ClH
- Molecular weight
- 525.348
Names & synonyms
Rupatadine trihydrochloride156611-76-6Rupatadine HClRupatadine hydrochlorideUNII-G61C8NZY2TG61C8NZY2TUR 12592DTXSID901661098-Chloro-6,11-dihydro-11-(1-((5-methyl-3-pyridinyl)methyl)-4-piperidinylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine trihydrochlorideRUPATADINE TRIHYDROCHLORIDE [MI]5H-Benzo(5,6)cyclohepta(1,2-b)pyridine, 8-chloro-6,11-dihydro-11-(1-((5-methyl-3-pyridinyl)methyl)-4-piperidinylidene)-, trihydrochloride5H-BENZO(5,6)CYCLOHEPTA(1,2-B)PYRIDINE, 8-CHLORO-6,11-DIHYDRO-11-(1-((5-METHYL-3-PYRIDINYL)METHYL)-4-PIPERIDINYLIDENE)-, HYDROCHLORIDE (1:3)
Show more names
5H-Benzo[5,6]cyclohepta[1,2-b]pyridine,8-chloro-6,11-dihydro-11-[1-[(5-Methyl-3-pyridinyl)Methyl]-4-piperidinylidene]-,hydrochloride (1:3)
RefChem:180321DTXCID2088600Rupatadine-D6 TartrateRupatadine impurity 48BQFOTHHRVVHLEW-UHFFFAOYSA-NEBC-10807013-chloro-2-[1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;trihydrochlorideQ27278813
Database identifiers
- CAS
156611-76-6- PubChem CID
- 133016
- DTXSID
DTXSID90166109- UNII
- G61C8NZY2T
Properties
Computed structural properties
- Topological polar surface area
- 29 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 609
Physicochemical properties
- Melting point
- 213 · 213-217°.
- FDA UNII
- 61 C8NZY2T · G61C8NZY2T
Related reactions
1 records
Compound notes
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