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83950-21-4 | 2-[2-[4-(DIETHYLAMINO)PHENYL]VINYL]-1,3,3-TRIMETHYL-3H-INDOLIUM METHYL SULFATE
CAS No: 83950-21-4 Catalog No: AG004R5G MDL No:
Product Description
Catalog Number:
AG004R5G
Chemical Name:
2-[2-[4-(DIETHYLAMINO)PHENYL]VINYL]-1,3,3-TRIMETHYL-3H-INDOLIUM METHYL SULFATE
CAS Number:
83950-21-4
Molecular Formula:
C24H32N2O4S
Molecular Weight:
444.5869
IUPAC Name:
N,N-diethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;methyl sulfate
InChI:
InChI=1S/C23H29N2.CH4O4S/c1-6-25(7-2)19-15-12-18(13-16-19)14-17-22-23(3,4)20-10-8-9-11-21(20)24(22)5;1-5-6(2,3)4/h8-17H,6-7H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChI Key:
YVTVUBSWAANGIO-UHFFFAOYSA-M
SMILES:
COS(=O)(=O)[O-].CCN(c1ccc(cc1)C=CC1=[N+](C)c2c(C1(C)C)cccc2)CC
EC Number:
281-473-2
Properties
Complexity:
595
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
444.208g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
444.59g/mol
Monoisotopic Mass:
444.208g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
81.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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