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114155-23-6 | 1,3,5-Triazine-2,4,6-triamine, N,N'''-(sulfonyldi-4,1-phenylene)bis- (9CI)
CAS No: 114155-23-6 Catalog No: AG000AP8 MDL No:
Product Description
Catalog Number:
AG000AP8
Chemical Name:
1,3,5-Triazine-2,4,6-triamine, N,N'''-(sulfonyldi-4,1-phenylene)bis- (9CI)
CAS Number:
114155-23-6
Molecular Formula:
C18H18N12O2S
Molecular Weight:
466.4797
IUPAC Name:
2-N-[4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]sulfonylphenyl]-1,3,5-triazine-2,4,6-triamine
InChI:
InChI=1S/C18H18N12O2S/c19-13-25-14(20)28-17(27-13)23-9-1-5-11(6-2-9)33(31,32)12-7-3-10(4-8-12)24-18-29-15(21)26-16(22)30-18/h1-8H,(H5,19,20,23,25,27,28)(H5,21,22,24,26,29,30)
InChI Key:
YMCONURVFWBOOL-UHFFFAOYSA-N
SMILES:
Nc1nc(Nc2ccc(cc2)S(=O)(=O)c2ccc(cc2)Nc2nc(N)nc(n2)N)nc(n1)N
Properties
Complexity:
648
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
466.14g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
466.484g/mol
Monoisotopic Mass:
466.14g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
248A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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