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125829-24-5 molecular structure
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N-[(12Z)-8-(diethylamino)-12H-10-oxa-5-azatetraphen-12-ylidene]octadecanamide

ChemBase ID: 130803
Molecular Formular: C38H53N3O2
Molecular Mass: 583.84632
Monoisotopic Mass: 583.41377795
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCC(=O)/N=c\1/cc2oc3cc(ccc3nc2c2c1cccc2)N(CC)CC
Canonical SMILES:
CCCCCCCCCCCCCCCCCC(=O)/N=c\1/cc2oc3cc(ccc3nc2c2c1cccc2)N(CC)CC
InChI:
InChI=1S/C38H53N3O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-37(42)39-34-29-36-38(32-24-22-21-23-31(32)34)40-33-27-26-30(28-35(33)43-36)41(5-2)6-3/h21-24,26-29H,4-20,25H2,1-3H3/b39-34-
InChIKey:
MYWBZQJIXVRCJC-RSHGFABKSA-N

Cite this record

CBID:130803 http://www.chembase.cn/molecule-130803.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(12Z)-8-(diethylamino)-12H-10-oxa-5-azatetraphen-12-ylidene]octadecanamide
IUPAC Traditional name
N-[(12Z)-8-(diethylamino)-10-oxa-5-azatetraphen-12-ylidene]octadecanamide
Synonyms
ETH 5294
Chromoionophore I
3-十八烷酰亚氨基-7-(二乙胺基)-1,2-苯并吩噁嗪
9-(二乙胺基)-5-(十八烷酰亚氨基)-5H-苯并[a]吩噁嗪
N-十八烷酰基-尼罗蓝
生色离子载体 I
CAS Number
125829-24-5
MDL Number
MFCD00213935
Beilstein Number
3576427
PubChem SID
24896025
162225081
PubChem CID
4403211

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
I3147 external link Add to cart Please log in.
Data Source Data ID
PubChem 4403211 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 10.741346  LogD (pH = 7.4) 10.752047 
Log P 10.752184  Molar Refractivity 184.0888 cm3
Polarizability 69.447075 Å3 Polar Surface Area 54.26 Å2
Rotatable Bonds 19  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Fluorescence
λex 614 nm; λem 663 nm (protonated) expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Suitability
suitable for function test expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - I3147 external link
Application
使用 ETH5294 和钾离子载体 I(缬氨霉素)制作的溶剂聚合光极膜可以用来检测 K+ 和 Ca2+ 活性

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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