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128397-41-1 molecular structure
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1-hydroxy-13-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-13-ium

ChemBase ID: 305165
Molecular Formular: C20H20NO5+
Molecular Mass: 354.3765
Monoisotopic Mass: 354.13414775
SMILES and InChIs

SMILES:
c12c(cc3c(c1)CC[N+]1(C3(Cc3c(C1)c1c(cc3)OCO1)O)C)OCO2
Canonical SMILES:
C[N+]12CCc3c(C2(O)Cc2c(C1)c1OCOc1cc2)cc1c(c3)OCO1
InChI:
InChI=1S/C20H20NO5/c1-21-5-4-12-6-17-18(25-10-24-17)7-15(12)20(21,22)8-13-2-3-16-19(14(13)9-21)26-11-23-16/h2-3,6-7,22H,4-5,8-11H2,1H3/q+1
InChIKey:
SZMZXQWCICMUFH-UHFFFAOYSA-N

Cite this record

CBID:305165 http://www.chembase.cn/molecule-305165.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-hydroxy-13-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-13-ium
IUPAC Traditional name
1-hydroxy-13-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-13-ium
Synonyms
Hydroprotopine
CAS Number
128397-41-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01588
Data Source Data ID Price
BioBioPha
BBP01588 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.106214  H Acceptors
H Donor LogD (pH = 5.5) -1.555575 
LogD (pH = 7.4) -1.5539765  Log P -1.5555954 
Molar Refractivity 104.5278 cm3 Polarizability 36.367554 Å3
Polar Surface Area 57.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

REFERENCES

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PATENTS

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