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Dabigatran Etexilate Impurity D

CAT: 1299-RM-D020704-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D020704-01Size:10 mg
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CAS Number
2225986-95-6
Synonyms
Ethyl-3- (2- (((4- (N'- ((hexan-2-yloxy) carbonyl) carbamimidoyl) phenyl) amino) methyl) -1-methyl-N- (pyridin-2-yl) -1H-benzo[d]imidazole-5-carboxamido) propanoate
Molecular Formula
C34H41N7O5
Molecular Weight
627.75
Target Alternative Name
Dabigatran
Product Name Synonym
Ethyl-3- (2- (((4- (N'- ((hexan-2-yloxy) carbonyl) carbamimidoyl) phenyl) amino) methyl) -1-methyl-N- (pyridin-2-yl) -1H-benzo[d]imidazole-5-carboxamido) propanoate

Chemical Information

Dabigatran Etexilate Impurity D
CAS Number2225986-95-6
PubChem CID163203131
IUPAC Nameethyl 3-[[2-[[4-(N-hexan-2-yloxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
Molecular FormulaC34H41N7O5
Molecular Weight627.7
XLogP5.2
Topological Polar Surface Area152
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count17
Heavy Atom Count46
Formal Charge0
Complexity1010
SMILES
CCCCC(C)OC(=O)NC(=N)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4
InChI
InChI=1S/C34H41N7O5/c1-5-7-10-23(3)46-34(44)39-32(35)24-12-15-26(16-13-24)37-22-30-38-27-21-25(14-17-28(27)40(30)4)33(43)41(20-18-31(42)45-6-2)29-11-8-9-19-36-29/h8-9,11-17,19,21,23,37H,5-7,10,18,20,22H2,1-4H3,(H2,35,39,44)
InChIKey
TWRJGTYSKJYQFY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dabigatran Etexilate Impurity D
CAS: 2225986-95-6
CID: 163203131
Formula: C34H41N7O5
MW: 627.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight627.7
XLogP35.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count17
Exact Mass627.31691743
Monoisotopic Mass627.31691743
Topological Polar Surface Area152 Ų
Heavy Atom Count46
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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