-
2-[2-(3-{2-[3,3-dimethyl-1-(4-sulfobutyl)-2,3-dihydro-1H-indol-2-ylidene]ethylidene}-2-[(prop-2-yn-1-yl)amino]cyclopent-1-en-1-yl)ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium
-
ChemBase ID:
154782
-
Molecular Formular:
C40H49N3O6S2
-
Molecular Mass:
731.96356
-
Monoisotopic Mass:
731.3062783
-
SMILES and InChIs
SMILES:
CC1(c2ccccc2[N+](=C1/C=C/C1=C(/C(=C\C=C/2\C(c3ccccc3N2CCCCS(=O)(=O)O)(C)C)/CC1)NCC#C)CCCCS(=O)(=O)[O-])C
Canonical SMILES:
C#CCNC1=C(CC/C/1=C/C=C/1\N(CCCCS(=O)(=O)O)c2c(C1(C)C)cccc2)/C=C/C1=[N+](CCCCS(=O)(=O)[O-])c2c(C1(C)C)cccc2
InChI:
InChI=1S/C40H49N3O6S2/c1-6-25-41-38-30(21-23-36-39(2,3)32-15-7-9-17-34(32)42(36)26-11-13-28-50(44,45)46)19-20-31(38)22-24-37-40(4,5)33-16-8-10-18-35(33)43(37)27-12-14-29-51(47,48)49/h1,7-10,15-18,21-24H,11-14,19-20,25-29H2,2-5H3,(H2,44,45,46,47,48,49)
InChIKey:
YNKZQYLIDKIPBB-UHFFFAOYSA-N
-
Cite this record
CBID:154782 http://www.chembase.cn/molecule-154782.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-[2-(3-{2-[3,3-dimethyl-1-(4-sulfobutyl)-2,3-dihydro-1H-indol-2-ylidene]ethylidene}-2-[(prop-2-yn-1-yl)amino]cyclopent-1-en-1-yl)ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium
|
|
|
IUPAC Traditional name
|
2-[2-(3-{2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene}-2-(prop-2-yn-1-ylamino)cyclopent-1-en-1-yl)ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium
|
|
|
Synonyms
|
2-{2-[3-{2-[1,3-Dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene]ethylidene]}-2-(2-propyn-1-ylamino)-1-cyclopenten-1-yl]ethenyl}-3,3-dimethyl-1-(4-sulfobutyl)-3H-indolium inner salt
|
Alkyne cyanine dye 718
|
|
|
CAS Number
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
-1.024793
|
H Acceptors
|
8
|
H Donor
|
2
|
LogD (pH = 5.5)
|
3.4525938
|
LogD (pH = 7.4)
|
3.1101773
|
Log P
|
1.9386922
|
Molar Refractivity
|
219.7708 cm3
|
Polarizability
|
79.59151 Å3
|
Polar Surface Area
|
129.85 Å2
|
Rotatable Bonds
|
15
|
Lipinski's Rule of Five
|
false
|
DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
30154
|
General description The MegaStokes dyes for ?click" biological labeling, licensed by LuminoChem are virtually covering the whole visible spectrum reaching the infra-red regime. Besides dyes that are being capable of participating in classical copper catalyzed 1,3-dipolar cycloaddition reaction with the counterparting function, we also provide dyes containing cyclooctyne moiety an alkyne derivative that enables copper free clicking to azides.These dyes are noteworthy for their large Stokes-shift (120 or 125 nm). Dyes for this kind are exceptionally useful in fluorescence resonance electron transfer (FRET) applications as they do not interfere with the spectral bands of the second fluorophore a common problem in FRET technology. Azido sugars have been used for click-labeling of surface glycoproteins, recently. We have adapted this system to demonstrate the ability of our dyes to undergo bioorthogonal labeling reaction, efficiently. Prior to labeling, Chinese hamster ovary (CHO) cells were incubated with these MegaStockesdyes to test the possible cytostatic effects of these dyes. Experimental results have shown that neither dye is toxic up to 50 μM concentration. |
PATENTS
PATENTS
PubChem Patent
Google Patent