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85050-04-0 | 5-((Difluoromethyl)sulphonyl)-2-(2-(1-(3-methoxy-3-oxopropyl)-2-phenyl-1H-indol-3-yl)vinyl)-1,3,3-trimethyl-3H-indolium iodide
CAS No: 85050-04-0 Catalog No: AG004PRN MDL No:
Product Description
Catalog Number:
AG004PRN
Chemical Name:
5-((Difluoromethyl)sulphonyl)-2-(2-(1-(3-methoxy-3-oxopropyl)-2-phenyl-1H-indol-3-yl)vinyl)-1,3,3-trimethyl-3H-indolium iodide
CAS Number:
85050-04-0
Molecular Formula:
C32H31F2IN2O4S
Molecular Weight:
704.5658
IUPAC Name:
methyl 3-[3-[(E)-2-[5-(difluoromethylsulfonyl)-1,3,3-trimethylindol-1-ium-2-yl]ethenyl]-2-phenylindol-1-yl]propanoate;iodide
InChI:
InChI=1S/C32H31F2N2O4S.HI/c1-32(2)25-20-22(41(38,39)31(33)34)14-16-27(25)35(3)28(32)17-15-24-23-12-8-9-13-26(23)36(19-18-29(37)40-4)30(24)21-10-6-5-7-11-21;/h5-17,20,31H,18-19H2,1-4H3;1H/q+1;/p-1
InChI Key:
RKBKNSWWUNOJEE-UHFFFAOYSA-M
SMILES:
COC(=O)CCn1c(c2ccccc2)c(c2c1cccc2)C=CC1=[N+](C)c2c(C1(C)C)cc(cc2)S(=O)(=O)C(F)F.[I-]
EC Number:
285-277-8
Properties
Complexity:
1130
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
704.102g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
704.571g/mol
Monoisotopic Mass:
704.102g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
76.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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