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Home > Indoles and Oxindole > 83969-04-4
83969-04-4 | 2-(((4-Methoxyphenyl)methylhydrazono)methyl)-1,3,3-trimethyl-5-nitro-3H-indolium methyl sulphate
CAS No: 83969-04-4 Catalog No: AG00523Y MDL No:
Product Description
Catalog Number:
AG00523Y
Chemical Name:
2-(((4-Methoxyphenyl)methylhydrazono)methyl)-1,3,3-trimethyl-5-nitro-3H-indolium methyl sulphate
CAS Number:
83969-04-4
Molecular Formula:
C21H26N4O7S
Molecular Weight:
478.5187
IUPAC Name:
1-(4-methoxyphenyl)-N-[(E)-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine;methyl sulfate
InChI:
InChI=1S/C20H22N4O3.CH4O4S/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;1-5-6(2,3)4/h5-11,13H,12H2,1-4H3;1H3,(H,2,3,4)
InChI Key:
WVKDWRJKWRIBER-UHFFFAOYSA-N
SMILES:
COS(=O)(=O)[O-].COc1ccc(cc1)CNN=CC1=[N+](C)c2c(C1(C)C)cc(cc2)[N+](=O)[O-]
EC Number:
281-580-4
Properties
Complexity:
694
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
478.152g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
478.52g/mol
Monoisotopic Mass:
478.152g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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