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83949-97-7 | 3H-Indolium, 1,3,3-trimethyl-2-((methyl(4-(phenylazo)phenyl)hydrazono)methyl)-, sulfate (1:1)
CAS No: 83949-97-7 Catalog No: AG0052SH MDL No:
Product Description
Catalog Number:
AG0052SH
Chemical Name:
3H-Indolium, 1,3,3-trimethyl-2-((methyl(4-(phenylazo)phenyl)hydrazono)methyl)-, sulfate (1:1)
CAS Number:
83949-97-7
Molecular Formula:
C25H27N5O4S
Molecular Weight:
493.5780
IUPAC Name:
hydrogen sulfate;N-methyl-4-phenyldiazenyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline
InChI:
InChI=1S/C25H26N5.H2O4S/c1-25(2)22-12-8-9-13-23(22)29(3)24(25)18-26-30(4)21-16-14-20(15-17-21)28-27-19-10-6-5-7-11-19;1-5(2,3)4/h5-18H,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChI Key:
DYQYCULVACSUHD-UHFFFAOYSA-M
SMILES:
[O-]S(=O)(=O)O.CN(c1ccc(cc1)N=Nc1ccccc1)N=CC1=[N+](C)c2c(C1(C)C)cccc2
EC Number:
281-454-9
Properties
Complexity:
741
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
493.178g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
493.582g/mol
Monoisotopic Mass:
493.178g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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