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14222-46-9 | Phenanthridinium, 3-amino-6-(4-aminophenyl)-8-[(1,2-dihydro-2-imino-1,6-dimethyl-4-pyrimidinyl)amino]-5-methyl-, bromide, hydrobromide (1:1:1)
CAS No: 14222-46-9 Catalog No: AG001HZW MDL No:
Product Description
Catalog Number:
AG001HZW
Chemical Name:
Phenanthridinium, 3-amino-6-(4-aminophenyl)-8-[(1,2-dihydro-2-imino-1,6-dimethyl-4-pyrimidinyl)amino]-5-methyl-, bromide, hydrobromide (1:1:1)
CAS Number:
14222-46-9
Molecular Formula:
C26H27Br2N7
Molecular Weight:
597.3475
IUPAC Name:
8-[(2-amino-1,6-dimethylpyrimidin-4-ylidene)amino]-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-amine;bromide;hydrobromide
InChI:
InChI=1S/C26H25N7.2BrH/c1-15-12-24(31-26(29)32(15)2)30-19-9-11-20-21-10-8-18(28)13-23(21)33(3)25(22(20)14-19)16-4-6-17(27)7-5-16;;/h4-14H,1-3H3,(H5,27,28,29,30,31);2*1H
InChI Key:
IXNYZBNLCCQASS-UHFFFAOYSA-N
SMILES:
Nc1ccc(cc1)c1c2cc(ccc2c2c([n+]1C)cc(cc2)N)Nc1cc(C)n(c(=N)n1)C.Br.[Br-]
EC Number:
238-092-1
Properties
Complexity:
812
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
597.067g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
597.359g/mol
Monoisotopic Mass:
595.069g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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