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Home > Indoles and Oxindole > 83969-01-1
83969-01-1 | 2-(((4-Methoxyphenyl)methylhydrazono)methyl)-1,3,3-trimethyl-5-nitro-3H-indolium hydrogen sulphate
CAS No: 83969-01-1 Catalog No: AG004UKD MDL No:
Product Description
Catalog Number:
AG004UKD
Chemical Name:
2-(((4-Methoxyphenyl)methylhydrazono)methyl)-1,3,3-trimethyl-5-nitro-3H-indolium hydrogen sulphate
CAS Number:
83969-01-1
Molecular Formula:
C20H24N4O7S
Molecular Weight:
464.4922
IUPAC Name:
hydrogen sulfate;1-(4-methoxyphenyl)-N-[(E)-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine
InChI:
InChI=1S/C20H22N4O3.H2O4S/c1-20(2)17-11-15(24(25)26)7-10-18(17)23(3)19(20)13-22-21-12-14-5-8-16(27-4)9-6-14;1-5(2,3)4/h5-11,13H,12H2,1-4H3;(H2,1,2,3,4)
InChI Key:
QMUDCXRLOWHEKS-UHFFFAOYSA-N
SMILES:
[O-]S(=O)(=O)O.COc1ccc(cc1)CNN=CC1=[N+](C)c2c(C1(C)C)cc(cc2)[N+](=O)[O-]
EC Number:
281-577-8
Properties
Complexity:
679
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
464.137g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
464.493g/mol
Monoisotopic Mass:
464.137g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
168A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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