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2447-54-3 molecular structure
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24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaen-24-ium

ChemBase ID: 129376
Molecular Formular: C20H14NO4+
Molecular Mass: 332.32946
Monoisotopic Mass: 332.09228293
SMILES and InChIs

SMILES:
O1c2c(OC1)c1c[n+](c3c(c1cc2)ccc1cc2OCOc2cc31)C
Canonical SMILES:
C[n+]1cc2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2
InChI:
InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
InChIKey:
INVGWHRKADIJHF-UHFFFAOYSA-N

Cite this record

CBID:129376 http://www.chembase.cn/molecule-129376.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaen-24-ium
IUPAC Traditional name
sanguinarine
Synonyms
Sanguinarine
Pseudochelerythrine
Sanguinarine
CAS Number
2447-54-3
PubChem SID
162223670
PubChem CID
5154
CHEBI ID
17183
CHEMBL
417799
Chemspider ID
4970
Unique Ingredient Identifier
AV9VK043SS
Wikipedia Title
Sanguinarine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
BioBioPha
BBP60012 Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.94349664  LogD (pH = 7.4) -0.94349664 
Log P -0.94349664  Molar Refractivity 90.8184 cm3
Polarizability 38.960384 Å3 Polar Surface Area 40.8 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Orange needles expand Show data source
Purity
98.0 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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