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CAS 172875-59-1
Also known as: 172875-59-1, Ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate, Ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-((2'-(2-trityl-2h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-1h-imidazole-5-carboxylate, N-tritylolmesartan ethyl ester (4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1h-imidazole-5-carboxylic acid ethyl ester), Schembl991961, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1h-imidazole-5-carboxylic acid ethyl ester
Molecular Formula
C45H44N6O3
Molecular Weight
716.9  g/mol
InChI Key
PKLGOYACZYXKDL-UHFFFAOYSA-N

1 2D Structure

CAS 172875-59-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
2.1.2 InChI
InChI=1S/C45H44N6O3/c1-5-18-39-46-41(44(3,4)53)40(43(52)54-6-2)50(39)31-32-27-29-33(30-28-32)37-25-16-17-26-38(37)42-47-49-51(48-42)45(34-19-10-7-11-20-34,35-21-12-8-13-22-35)36-23-14-9-15-24-36/h7-17,19-30,53H,5-6,18,31H2,1-4H3
2.1.3 InChI Key
PKLGOYACZYXKDL-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN(N=N4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C(=O)OCC)C(C)(C)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 172875-59-1

2. Ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

3. Ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-((2'-(2-trityl-2h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-1h-imidazole-5-carboxylate

4. N-tritylolmesartan Ethyl Ester (4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1h-imidazole-5-carboxylic Acid Ethyl Ester)

5. Schembl991961

6. 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1h-imidazole-5-carboxylic Acid Ethyl Ester

7. 4-(2-hydroxypropane-2-yl)-2-propyl-1-[[2'-(2-trityl-2h-tetrazole-5-yl)biphenyl-4-yl]methyl]-1h-imidazole-5-carboxylic Acid Ethyl Ester

8. Ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-((2'-(2-trityl-2h-tetrazol-5-yl)biphenyl-4-yl)methyl)-1h-imidazole-5-carboxylate

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 716.9 g/mol
Molecular Formula C45H44N6O3
XLogP39.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Exact Mass716.34748929 g/mol
Monoisotopic Mass716.34748929 g/mol
Topological Polar Surface Area108 Ų
Heavy Atom Count54
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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