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CAS 1408238-36-7

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CHEMISTRY

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Also known as: 1-methyl-2-(4-(amino(hexyloxycarbonylimino)methyl)anilinomethyl)-1h-benzoimidazole-5-carboxylic acid ethyl ester

Molecular Formula

C₂₆H₃₃N₅O₄

Molecular Weight

479.6 g/mol

InChI Key

VHQNKPIHNBKDDL-UHFFFAOYSA-N

CAS 1408238-36-7

1 2D Structure

CAS 1408238-36-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate

2.1.2 InChI

InChI=1S/C26H33N5O4/c1-4-6-7-8-15-35-26(33)30-24(27)18-9-12-20(13-10-18)28-17-23-29-21-16-19(25(32)34-5-2)11-14-22(21)31(23)3/h9-14,16,28H,4-8,15,17H2,1-3H3,(H2,27,30,33)

2.1.3 InChI Key

VHQNKPIHNBKDDL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)OCC)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1-methyl-2-(4-(amino(hexyloxycarbonylimino)methyl)anilinomethyl)-1h-benzoimidazole-5-carboxylic Acid Ethyl Ester

2.3 Create Date

2015-07-11

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₃N₅O₄
Molecular Weight	479.6 g/mol
XLogP3	5.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	13
Exact Mass	479.25325455 g/mol
Monoisotopic Mass	479.25325455 g/mol
Topological Polar Surface Area	121 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	710
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

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