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145876-11-5 | 3-(2-(4-Hydroxy-3,5-diiodostyryl)-3,3-dimethyl-3H-indol-1-ium-1-yl)propane-1-sulfonate
CAS No: 145876-11-5 Catalog No: AG001DH1 MDL No:MFCD23135566
Product Description
Catalog Number:
AG001DH1
Chemical Name:
3-(2-(4-Hydroxy-3,5-diiodostyryl)-3,3-dimethyl-3H-indol-1-ium-1-yl)propane-1-sulfonate
CAS Number:
145876-11-5
Molecular Formula:
C21H21I2NO4S
Molecular Weight:
637.2697
MDL Number:
MFCD23135566
IUPAC Name:
3-[2-[(E)-2-(4-hydroxy-3,5-diiodophenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
InChI:
InChI=1S/C21H21I2NO4S/c1-21(2)15-6-3-4-7-18(15)24(10-5-11-29(26,27)28)19(21)9-8-14-12-16(22)20(25)17(23)13-14/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,26,27,28)
InChI Key:
SFPKEYWHHIHKEO-UHFFFAOYSA-N
SMILES:
Oc1c(I)cc(cc1I)/C=C/C1=[N+](CCCS(=O)(=O)[O-])c2c(C1(C)C)cccc2
Properties
Complexity:
734
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
636.928g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
637.271g/mol
Monoisotopic Mass:
636.928g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
88.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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