4-methyl-1-[(1E,3E)-5-(4-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine,dichloride,trihydrate

Modify Date: 2025-08-25 13:56:41

4-methyl-1-[(1E,3E)-5-(4-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine,dichloride,trihydrate Structure
4-methyl-1-[(1E,3E)-5-(4-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine,dichloride,trihydrate structure
Common Name 4-methyl-1-[(1E,3E)-5-(4-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine,dichloride,trihydrate
CAS Number 63887-47-8 Molecular Weight 647.80300
Density N/A Boiling Point N/A
Molecular Formula C34H64Cl2N4O3 Melting Point N/A
MSDS N/A Flash Point N/A

 Names

Name 4-methyl-1-[(1E,3E)-5-(4-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine,dichloride,trihydrate

 Chemical & Physical Properties

Molecular Formula C34H64Cl2N4O3
Molecular Weight 647.80300
Exact Mass 646.43600
PSA 40.19000
LogP 0.21130
InChIKey KKEGNVXSQNSYDV-UHFFFAOYSA-L
SMILES CC1CCN(C=CC=CC=[N+]2CCC(C)CC2)CC1.CC1CCN(C=CC=CC=[N+]2CCC(C)CC2)CC1.O.O.O.[Cl-].[Cl-]

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TN5985000
CHEMICAL NAME :
Piperidinium, 1-(5-(4-methylpiperidino)-2,4-pentadienylidene)-4-met hyl-, chloride, sesquihydrate
CAS REGISTRY NUMBER :
63887-47-8
LAST UPDATED :
199107
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C17-H29-N2.Cl.3/2H2-O
MOLECULAR WEIGHT :
323.96
WISWESSER LINE NOTATION :
T6NTJ D1& A1U2U2U- AT6KTJ D1 &G &QH

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
50 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 12,806,1969
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
10 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 12,806,1969
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