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68758-82-7 | 2-[[3-ethyl-5-[(3-ethyl-4,5-diphenyl-(3H)-thiazol-2-ylidene)ethylidene]-4-oxothiazolidin-2-ylidene]methyl]-4-methyl-1-(4-sulphonatobutyl)pyrimido[1,2-a]benzimidazolium
CAS No: 68758-82-7 Catalog No: AG00FOAG MDL No:
Product Description
Catalog Number:
AG00FOAG
Chemical Name:
2-[[3-ethyl-5-[(3-ethyl-4,5-diphenyl-(3H)-thiazol-2-ylidene)ethylidene]-4-oxothiazolidin-2-ylidene]methyl]-4-methyl-1-(4-sulphonatobutyl)pyrimido[1,2-a]benzimidazolium
CAS Number:
68758-82-7
IUPAC Name:
4-[2-[[(5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-4-methyl-10H-pyrimido[1,2-a]benzimidazole-1,5-diium-1-yl]butane-1-sulfonate
InChI:
InChI=1S/C40H39N5O4S3/c1-4-42-35(51-38(30-18-10-7-11-19-30)37(42)29-16-8-6-9-17-29)23-22-34-39(46)43(5-2)36(50-34)27-31-26-28(3)45-33-21-13-12-20-32(33)41-40(45)44(31)24-14-15-25-52(47,48)49/h6-13,16-23,26-27H,4-5,14-15,24-25H2,1-3H3/p+1/b34-22+,35-23-
InChI Key:
RHXQESJHWBVUGY-CMBLSYPTSA-O
EC Number:
272-158-0
Properties
Complexity:
1510
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
750.224g/mol
Formal Charge:
1
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
750.971g/mol
Monoisotopic Mass:
750.224g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
164A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
8.6
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