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Home Sulfos Xanthylium, 9-[4-(chlorosulfonyl)-2-sulfophenyl]-3,6-bis(diethylamino)-,inner salt

Xanthylium, 9-[4-(chlorosulfonyl)-2-sulfophenyl]-3,6-bis(diethylamino)-,inner salt

CAS No.:
62796-29-6
Catalog Number:
AG00IB38
Molecular Formula:
C27H29ClN2O6S2
Molecular Weight:
577.1120
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Product Description
Catalog Number:
AG00IB38
Chemical Name:
Xanthylium, 9-[4-(chlorosulfonyl)-2-sulfophenyl]-3,6-bis(diethylamino)-,inner salt
CAS Number:
62796-29-6
Molecular Formula:
C27H29ClN2O6S2
Molecular Weight:
577.1120
MDL Number:
MFCD00042001
IUPAC Name:
5-chlorosulfonyl-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
InChI:
InChI=1S/C27H29ClN2O6S2/c1-5-29(6-2)18-9-12-21-24(15-18)36-25-16-19(30(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(28,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3
InChI Key:
YERWMQJEYUIJBO-UHFFFAOYSA-N
SMILES:
CCN(c1ccc2c(c1)[o+]c1c(c2c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)Cl)ccc(c1)N(CC)CC)CC
EC Number:
263-735-8
Properties
Complexity:
1170  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
576.116g/mol
Formal Charge:
0
Heavy Atom Count:
38  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
577.107g/mol
Monoisotopic Mass:
576.116g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5  
Literature
Title Journal
Psoralen conjugates for visualization of genomic interstrand cross-links localized by laser photoactivation. Bioconjugate chemistry 20070101
A novel conjugable translocator protein ligand labeled with a fluorescence dye for in vitro imaging. Bioconjugate chemistry 20070101
Properties