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77416-69-4 | 4,9-dimethoxy-7-methyl-3-(piperazin-1-ylmethyl)furo[3,2-g]chromen-5-one; 7-(2-hydroxypropyl)-1,3-dimethyl-purine-2,6-dione; methyl sulfate; trimethyl-(1-methyl-2-phenothiazin-10-yl-ethyl)ammonium
CAS No: 77416-69-4 Catalog No: AG0053S4 MDL No:
Product Description
Catalog Number:
AG0053S4
Chemical Name:
4,9-dimethoxy-7-methyl-3-(piperazin-1-ylmethyl)furo[3,2-g]chromen-5-one; 7-(2-hydroxypropyl)-1,3-dimethyl-purine-2,6-dione; methyl sulfate; trimethyl-(1-methyl-2-phenothiazin-10-yl-ethyl)ammonium
CAS Number:
77416-69-4
Molecular Formula:
C48H62N8O12S2
Molecular Weight:
1007.1823
IUPAC Name:
4,9-dimethoxy-7-methyl-3-(piperazin-1-ylmethyl)furo[3,2-g]chromen-5-one;7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione;methyl sulfate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium
InChI:
InChI=1S/C19H22N2O5.C18H23N2S.C10H14N4O3.CH4O4S/c1-11-8-13(22)15-16(23-2)14-12(9-21-6-4-20-5-7-21)10-25-17(14)19(24-3)18(15)26-11;1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19;1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2;1-5-6(2,3)4/h8,10,20H,4-7,9H2,1-3H3;5-12,14H,13H2,1-4H3;5-6,15H,4H2,1-3H3;1H3,(H,2,3,4)/q;+1;;/p-1
InChI Key:
WOKGFRJKPFZWFR-UHFFFAOYSA-M
SMILES:
CC([N+](C)(C)C)CN1c2ccccc2Sc2c1cccc2.CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O.COS(=O)(=O)[O-].COc1c2occ(c2c(c2c1oc(C)cc2=O)OC)CN1CCNCC1
Properties
Complexity:
1330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1006.393g/mol
Formal Charge:
0
Heavy Atom Count:
70
Hydrogen Bond Acceptor Count:
17
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
1007.188g/mol
Monoisotopic Mass:
1006.393g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
255A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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