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754919-24-9 molecular structure
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(9R)-15,16-dimethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-10-ium

ChemBase ID: 306083
Molecular Formular: C20H24NO2+
Molecular Mass: 310.41006
Monoisotopic Mass: 310.18070401
SMILES and InChIs

SMILES:
c1(c(c2c3c(c1)CC[N+]([C@@H]3Cc1c2cccc1)(C)C)OC)OC
Canonical SMILES:
COc1cc2CC[N+]([C@H]3c2c(c1OC)c1ccccc1C3)(C)C
InChI:
InChI=1S/C20H24NO2/c1-21(2)10-9-14-12-17(22-3)20(23-4)19-15-8-6-5-7-13(15)11-16(21)18(14)19/h5-8,12,16H,9-11H2,1-4H3/q+1/t16-/m1/s1
InChIKey:
NJSAZXBJMATEKS-MRXNPFEDSA-N

Cite this record

CBID:306083 http://www.chembase.cn/molecule-306083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(9R)-15,16-dimethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-10-ium
IUPAC Traditional name
(9R)-15,16-dimethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-10-ium
Synonyms
N-Methylnuciferine
CAS Number
754919-24-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02803
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7762671  LogD (pH = 7.4) -0.7762671 
Log P -0.7762671  Molar Refractivity 104.8663 cm3
Polarizability 37.244556 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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