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23476-83-7 molecular structure
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3,12-bis(3-chloro-2-hydroxypropyl)-3,6$l^{5},9$l^{5},12-tetraazadispiro[5.2.5^{9}.2^{6}]hexadecane-6,9-bis(ylium) dichloride

ChemBase ID: 53531
Molecular Formular: C18H36Cl4N4O2
Molecular Mass: 482.31604
Monoisotopic Mass: 480.15923713
SMILES and InChIs

SMILES:
[N+]12(CC[N+]3(CC1)CCN(CC(O)CCl)CC3)CCN(CC(O)CCl)CC2.[Cl-].[Cl-]
Canonical SMILES:
ClCC(CN1CC[N+]2(CC1)CC[N+]1(CC2)CCN(CC1)CC(CCl)O)O.[Cl-].[Cl-]
InChI:
InChI=1S/C18H36Cl2N4O2.2ClH/c19-13-17(25)15-21-1-5-23(6-2-21)9-11-24(12-10-23)7-3-22(4-8-24)16-18(26)14-20;;/h17-18,25-26H,1-16H2;2*1H/q+2;;/p-2
InChIKey:
QZJPEEOEZVHUAE-UHFFFAOYSA-L

Cite this record

CBID:53531 http://www.chembase.cn/molecule-53531.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,12-bis(3-chloro-2-hydroxypropyl)-3,6$l^{5},9$l^{5},12-tetraazadispiro[5.2.5^{9}.2^{6}]hexadecane-6,9-bis(ylium) dichloride
3,12-bis(3-chloro-2-hydroxypropyl)-3,6λ5,9λ5,12-tetraazadispiro[5.2.59.26]hexadecane-6,9-bis(ylium) dichloride
IUPAC Traditional name
3,12-bis(3-chloro-2-hydroxypropyl)-3,6$l^{5},9$l^{5},12-tetraazadispiro[5.2.5^{9}.2^{6}]hexadecane-6,9-bis(ylium) dichloride
3,12-bis(3-chloro-2-hydroxypropyl)-3,6λ5,9λ5,12-tetraazadispiro[5.2.59.26]hexadecane-6,9-bis(ylium) dichloride
Synonyms
3,12-Bis(3-chloro-2-hydroxypropyl)-3,12-diaza-6,9-diazoniadispiro[5.2.5.2]hexadecane dichloride
Prospidine
Prospidium chloride
3,12-Bis(3-chloro-2-hydroxypropyl)-3,6,9,12-tetraazadispiro[5.2.5.2]hexadecan-6,9-ium Chloride
3,12-Bis(3-chloro-2-hydroxypropyl)-3,12-diaza-6,9-diazoniadispiro[5.2.5.2]hexadecane Dichloride
NSC 166100
Prospidin
CAS Number
23476-83-7
MDL Number
MFCD00357496
PubChem SID
162058294
PubChem CID
31937
78921313
CHEMBL
509176
Wikipedia Title
Prospidium_chloride

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.705792  H Acceptors
H Donor LogD (pH = 5.5) -8.53721 
LogD (pH = 7.4) -8.524988  Log P -8.524836 
Molar Refractivity 130.5772 cm3 Polarizability 42.60699 Å3
Polar Surface Area 46.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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TSCA Listed
false expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - P838500 external link
It is useful as an antitumor agent and does not inhibit hematopoiesis.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Trybala, E., et al.: J. Biol. Chem., 273, 5047 (1998)
  • • Bailey, T., et al.: J. Med. Chem., 35, 4628 (1998)
  • • Schmidtke, M., et al.: Antiviral Res., 55, 117 (1998)
  • • Verma, R., et al.: Virology, 359, 152 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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