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146368-09-4 | 3H-Indolium, 1-ethyl-3,3-dimethyl-2-[2-(phenylamino)ethenyl]-5-sulfo-, inner salt
CAS No: 146368-09-4 Catalog No: AG001DY4 MDL No:MFCD12912147
Product Description
Catalog Number:
AG001DY4
Chemical Name:
3H-Indolium, 1-ethyl-3,3-dimethyl-2-[2-(phenylamino)ethenyl]-5-sulfo-, inner salt
CAS Number:
146368-09-4
Molecular Formula:
C20H22N2O3S
Molecular Weight:
370.4653
MDL Number:
MFCD12912147
IUPAC Name:
2-[(E)-2-anilinoethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
InChI:
InChI=1S/C20H22N2O3S/c1-4-22-18-11-10-16(26(23,24)25)14-17(18)20(2,3)19(22)12-13-21-15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,23,24,25)
InChI Key:
DZZLKLFMSFKOPT-UHFFFAOYSA-N
SMILES:
CC[N+]1=C(/C=C/Nc2ccccc2)C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C
Properties
Complexity:
656
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
370.135g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
370.467g/mol
Monoisotopic Mass:
370.135g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
80.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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