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CAS 1449029-77-9

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Also known as: 1449029-77-9, Cqskejhmxptblt-uhfffaoysa-n, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-1-{[2'-(n'-hydroxycarbamimidoyl)biphenyl-4-yl]-methyl}-1h-benzimidazole-7-carboxylate

Molecular Formula

C₂₉H₂₆N₄O₇

Molecular Weight

542.5 g/mol

InChI Key

CQSKEJHMXPTBLT-UHFFFAOYSA-N

1 2D Structure

CAS 1449029-77-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

2.1.2 InChI

InChI=1S/C29H26N4O7/c1-3-37-28-31-23-10-6-9-22(27(34)38-16-24-17(2)39-29(35)40-24)25(23)33(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26(30)32-36/h4-14,36H,3,15-16H2,1-2H3,(H2,30,32)

2.1.3 InChI Key

CQSKEJHMXPTBLT-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1449029-77-9

2. Cqskejhmxptblt-uhfffaoysa-n

3. (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-1-{[2'-(n'-hydroxycarbamimidoyl)biphenyl-4-yl]-methyl}-1h-benzimidazole-7-carboxylate

2.3 Create Date

2014-09-27

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₂₆N₄O₇
Molecular Weight	542.5 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	10
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	147
Heavy Atom Count	40
Formal Charge	0
Complexity	979
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1