Basic information
- CAS
5588-25-0- Standard SMILES
O=C(OCC[NH+]1CCCCC1)C1(C2CCCCC2)CCCCC1.[Cl-]- InChIKey
AQFATCCHOXBYNK-UHFFFAOYSA-N- Molecular formula
- C20H36ClNO2
- Average molar mass
- 358 g/mol
- Monoisotopic mass
- 357.2434571
Overview
See also: Dihexyverine Hydrochloride (preferred).
Names & identifiers
- Preferred name
- 2-Piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate;chloride
- IUPAC
- 2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate chloride
- English name
- 2-piperidinoethyl [1,1'-bicyclohexyl]-1-carboxylate hydrochloride
- Molecular formula
- C20H36ClNO2
- Molecular weight
- 357.95834
Names & synonyms
2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate;chlorideDihexyverineSeclinDispasJL 1078DiverineMetaspasOliMplexSpasModexSpasMalexNeospasMina
Database identifiers
- CAS
5588-25-0- PubChem CID
- 21787
Properties
Computed structural properties
- Topological polar surface area
- 30.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 364
Physicochemical properties
- Melting point
- 175 ° · 175° (copper block); mp 200° (capillary)
- FDA UNII
- 336704 VYVB · 336704VYVB
- ATC code
- 3 AA08 · A03AA08
- Toxicity
- 50 i.p · LD50 i.p. in mice: 212 mg/kg (Buchel)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 i.p. in mice: 212 mg/kg (Buchel)
Chemistry & industry
Applications
UsesAntispasmodic
Suppliers8 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Shaanxi Dideu Medichem Co. Ltd+86-17392712779 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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