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41387-42-2 molecular structure
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3,6-bis(dimethylamino)-10-dodecylacridin-10-ium bromide

ChemBase ID: 156704
Molecular Formular: C29H44BrN3
Molecular Mass: 514.58376
Monoisotopic Mass: 513.27186042
SMILES and InChIs

SMILES:
CCCCCCCCCCCC[n+]1c2cc(ccc2cc2c1cc(cc2)N(C)C)N(C)C.[Br-]
Canonical SMILES:
CCCCCCCCCCCC[n+]1c2cc(ccc2cc2c1cc(cc2)N(C)C)N(C)C.[Br-]
InChI:
InChI=1S/C29H44N3.BrH/c1-6-7-8-9-10-11-12-13-14-15-20-32-28-22-26(30(2)3)18-16-24(28)21-25-17-19-27(31(4)5)23-29(25)32;/h16-19,21-23H,6-15,20H2,1-5H3;1H/q+1;/p-1
InChIKey:
UHXLXOOPBSHMQJ-UHFFFAOYSA-M

Cite this record

CBID:156704 http://www.chembase.cn/molecule-156704.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-bis(dimethylamino)-10-dodecylacridin-10-ium bromide
IUPAC Traditional name
3,6-bis(dimethylamino)-10-dodecylacridin-10-ium bromide
Synonyms
3,6-Bis(dimethylamino)-10-dodecylacridinium bromide
Acridine orange-10-dodecyl bromide
10-Dodecylacridine Orange Bromide
CAS Number
41387-42-2
MDL Number
MFCD00081115
Beilstein Number
4088446
PubChem SID
162250841
PubChem CID
14671053

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
44164 external link Add to cart Please log in.
Data Source Data ID
PubChem 14671053 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9456038  LogD (pH = 7.4) 3.9464855 
Log P 3.9464967  Molar Refractivity 142.2507 cm3
Polarizability 56.587852 Å3 Polar Surface Area 10.36 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: soluble expand Show data source
ethanol: soluble expand Show data source
methanol: soluble expand Show data source
Melting Point
≥250 °C(lit.) expand Show data source
Fluorescence
λex 493 nm; λem 520 nm in methanol 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
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (HPCE) expand Show data source
Grade
for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C29H44BrN3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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