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75934-75-7 | 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3,4-dihydro-3-(1-phenylethyl)-, 1,1-dioxide, mixt. with 1-(2-chloro-5-methylphenoxy)-3-((1,1-dimethylethyl)amino)-2-propanol hydrochloride and 6-phenyl-2,4,7-pteridinetriamine
CAS No: 75934-75-7 Catalog No: AG005HC6 MDL No:
Product Description
Catalog Number:
AG005HC6
Chemical Name:
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3,4-dihydro-3-(1-phenylethyl)-, 1,1-dioxide, mixt. with 1-(2-chloro-5-methylphenoxy)-3-((1,1-dimethylethyl)amino)-2-propanol hydrochloride and 6-phenyl-2,4,7-pteridinetriamine
CAS Number:
75934-75-7
Molecular Formula:
C41H50Cl3N11O6S2
Molecular Weight:
963.3948
IUPAC Name:
1-(tert-butylamino)-3-(2-chloro-5-methylphenoxy)propan-2-ol;6-chloro-1,1-dioxo-3-(1-phenylethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;6-phenylpteridine-2,4,7-triamine;hydrochloride
InChI:
InChI=1S/C15H16ClN3O4S2.C14H22ClNO2.C12H11N7.ClH/c1-9(10-5-3-2-4-6-10)15-18-12-7-11(16)13(24(17,20)21)8-14(12)25(22,23)19-15;1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4;13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9;/h2-9,15,18-19H,1H3,(H2,17,20,21);5-7,11,16-17H,8-9H2,1-4H3;1-5H,(H6,13,14,15,17,18,19);1H
InChI Key:
KREKTYXLRXLLNX-UHFFFAOYSA-N
SMILES:
CC(C1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N)c1ccccc1.Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N.OC(CNC(C)(C)C)COc1cc(C)ccc1Cl.Cl
Properties
Complexity:
1230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
961.245g/mol
Formal Charge:
0
Heavy Atom Count:
63
Hydrogen Bond Acceptor Count:
17
Hydrogen Bond Donor Count:
9
Isotope Atom Count:
0
Molecular Weight:
963.392g/mol
Monoisotopic Mass:
961.245g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
306A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
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