Basic information
- CAS
904-04-1- Standard SMILES
CCCCSc1ccc(C(SCC[NH+](C)C)c2ccccc2)cc1.[Cl-]- InChIKey
IQCZDPRPOLRNQX-UHFFFAOYSA-N- Molecular formula
- C21H30ClNS2
- Average molar mass
- 396.1 g/mol
- Monoisotopic mass
- 395.15082
Overview
See also: Captodiame Hydrochloride (preferred); Captodiame (has active moiety).
Names & identifiers
- Preferred name
- 2-[(4-Butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride
- IUPAC
- 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride
- English name
- captodiame hydrochloride
- Molecular formula
- C21H29NS2.ClH
- Molecular weight
- 396.06
Names & synonyms
N-68Captodiamine, HCl saltcaptodiame hydrochloride2-[[[4-(butylthio)phenyl]-phenyl-methyl]thio]ethyl-dimethyl-ammonium chloride2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride2-[(4-butylsulfanylphenyl)-phenyl-methyl]sulfanylethyl-dimethyl-azanium chloride
Database identifiers
- CAS
904-04-1- PubChem CID
- 13484
Properties
Computed structural properties
- Topological polar surface area
- 55 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 307
Physicochemical properties
- Melting point
- 131 · 131-132°
- FDA UNII
- 9 I7N9PR9J2 · 9I7N9PR9J2
- Toxicity
- 50 · LD50 (96 hr) in mice, rats (mg/kg): 180, 343 i.p.; 1630, 3800 orally (Kopf, Moller-Nielsen)
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 (96 hr) in mice, rats (mg/kg): 180, 343 i.p.; 1630, 3800 orally (Kopf, Moller-Nielsen)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers5 total
天津欣康佑生物科技有限公司19922659386 19922659386 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…