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123334-04-3 molecular structure
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4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-1-(3-sulfonatopropyl)pyridin-1-ium hydrate

ChemBase ID: 158758
Molecular Formular: C24H36N2O4S
Molecular Mass: 448.61864
Monoisotopic Mass: 448.23957864
SMILES and InChIs

SMILES:
CCCCN(CCCC)c1ccc(cc1)/C=C/c1cc[n+](cc1)CCCS(=O)(=O)[O-].O
Canonical SMILES:
CCCCN(c1ccc(cc1)/C=C/c1cc[n+](cc1)CCCS(=O)(=O)[O-])CCCC.O
InChI:
InChI=1S/C24H34N2O3S.H2O/c1-3-5-17-26(18-6-4-2)24-12-10-22(11-13-24)8-9-23-14-19-25(20-15-23)16-7-21-30(27,28)29;/h8-15,19-20H,3-7,16-18,21H2,1-2H3;1H2
InChIKey:
UGHHOCUKBXAJJI-UHFFFAOYSA-N

Cite this record

CBID:158758 http://www.chembase.cn/molecule-158758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-1-(3-sulfonatopropyl)pyridin-1-ium hydrate
IUPAC Traditional name
4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-1-(3-sulfonatopropyl)pyridin-1-ium hydrate
Synonyms
trans-4-[4-(Dibutylamino)styryl]-1-(3-sulfopropyl)pyridinium hydroxide, inner salt hydrate
CAS Number
123334-04-3
MDL Number
MFCD00167215
PubChem SID
162252894
PubChem CID
20055600

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
338508 external link Add to cart Please log in.
Data Source Data ID
PubChem 20055600 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.5950549  H Acceptors
H Donor LogD (pH = 5.5) -0.7636382 
LogD (pH = 7.4) -0.20313714  Log P -3.200253 
Molar Refractivity 126.1171 cm3 Polarizability 48.74258 Å3
Polar Surface Area 64.32 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
275 °C (dec.)(lit.) expand Show data source
Absorption Wavelength
λmax 496 nm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C24H34N2O3S · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 338508 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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