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83907-41-9 molecular structure
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10-(3-sulfonatopropyl)acridin-10-ium

ChemBase ID: 131638
Molecular Formular: C16H15NO3S
Molecular Mass: 301.3602
Monoisotopic Mass: 301.07726435
SMILES and InChIs

SMILES:
c1ccc2c(c1)cc1ccccc1[n+]2CCCS(=O)(=O)[O-]
Canonical SMILES:
[O-]S(=O)(=O)CCC[n+]1c2ccccc2cc2c1cccc2
InChI:
InChI=1S/C16H15NO3S/c18-21(19,20)11-5-10-17-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)17/h1-4,6-9,12H,5,10-11H2
InChIKey:
SMKBSSHVLHIPLU-UHFFFAOYSA-N

Cite this record

CBID:131638 http://www.chembase.cn/molecule-131638.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-(3-sulfonatopropyl)acridin-10-ium
IUPAC Traditional name
10-(3-sulfonatopropyl)acridin-10-ium
Synonyms
3-(10-Acridinio)propanesulfonate
N-(3-Sulfopropyl)acridinium inner salt
SPA
10-(3-Sulfopropyl)acridinium betaine
CAS Number
83907-41-9
MDL Number
MFCD00083494
Beilstein Number
4555235
PubChem SID
162225915
24888555
PubChem CID
4682572

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4682572 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.8157131  H Acceptors
H Donor LogD (pH = 5.5) -3.2461846 
LogD (pH = 7.4) -3.2461874  Log P -2.0697887 
Molar Refractivity 81.1419 cm3 Polarizability 34.743374 Å3
Polar Surface Area 61.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
280-290 °C (dec.) expand Show data source
Fluorescence
λex 415 nm; λem 488 nm in H2O expand Show data source
MSDS Link
Download 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
Purity
≥98.0% (HPLC) expand Show data source
Grade
for fluorescence expand Show data source
purum expand Show data source
Empirical Formula (Hill Notation)
C16H15NO3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S2649 external link
Application
Chloride-sensitive fluorescent indicator
Sigma Aldrich - 86181 external link
Other Notes
Standard for the determination of fluorescence lifetimes1; Determination of various species by fluorescence quenching2,3,4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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