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7385-67-3 molecular structure
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8-(diethylamino)-12-oxo-4b,10a,11,12-tetrahydro-10-oxa-5λ2-azatetraphen-11-yl

ChemBase ID: 128603
Molecular Formular: C20H17N2O2
Molecular Mass: 317.36118
Monoisotopic Mass: 317.12900279
SMILES and InChIs

SMILES:
CCN(CC)c1ccc2c(c1)O[C]1[C]C(=O)c3ccccc3[C]1[N]2
Canonical SMILES:
CCN(c1ccc2c(c1)O[C]1[C]([N]2)c2ccccc2C(=O)[C]1)CC
InChI:
InChI=1S/C20H17N2O2/c1-3-22(4-2)13-9-10-16-18(11-13)24-19-12-17(23)14-7-5-6-8-15(14)20(19)21-16/h5-11H,3-4H2,1-2H3
InChIKey:
NOUVTOGCSUYIHP-UHFFFAOYSA-N

Cite this record

CBID:128603 http://www.chembase.cn/molecule-128603.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(diethylamino)-12-oxo-4b,10a,11,12-tetrahydro-10-oxa-5λ2-azatetraphen-11-yl
IUPAC Traditional name
8-(diethylamino)-12-oxo-10a,11-dihydro-4bH-10-oxa-5λ2-azatetraphen-11-yl
Synonyms
Nile red
Nile blue oxazone
Nile red
CAS Number
7385-67-3
PubChem SID
162222910
PubChem CID
71308246
65182
CHEBI ID
52169
CHEMBL
144472
Chemspider ID
58681
Wikipedia Title
Nile_red

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.3109455  H Acceptors
H Donor LogD (pH = 5.5) 3.8162856 
LogD (pH = 7.4) 3.8269622  Log P 3.8271 
Molar Refractivity 93.3106 cm3 Polarizability 35.592113 Å3
Polar Surface Area 38.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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