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77536-70-0 | 2-((4H-1,3-Benzodioxin-6-ylmethylhydrazono)methyl)-1,3,3-trimethyl-3H-indolium methyl sulphate
CAS No: 77536-70-0 Catalog No: AG005H2X MDL No:
Product Description
Catalog Number:
AG005H2X
Chemical Name:
2-((4H-1,3-Benzodioxin-6-ylmethylhydrazono)methyl)-1,3,3-trimethyl-3H-indolium methyl sulphate
CAS Number:
77536-70-0
Molecular Formula:
C22H27N3O6S
Molecular Weight:
461.5313
IUPAC Name:
1-(4H-1,3-benzodioxin-6-yl)-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]methanamine;methyl sulfate
InChI:
InChI=1S/C21H23N3O2.CH4O4S/c1-21(2)17-6-4-5-7-18(17)24(3)20(21)12-23-22-11-15-8-9-19-16(10-15)13-25-14-26-19;1-5-6(2,3)4/h4-10,12H,11,13-14H2,1-3H3;1H3,(H,2,3,4)
InChI Key:
CBFPKHAGTTYSPC-UHFFFAOYSA-N
SMILES:
C[N+]1=C(C=NNCc2ccc3c(c2)COCO3)C(c2c1cccc2)(C)C.COS(=O)(=O)[O-]
EC Number:
278-715-4
Properties
Complexity:
662
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
461.162g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
461.533g/mol
Monoisotopic Mass:
461.162g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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