Nafamostat Hydrochloride

Synopsis, Chemistry

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Also known as: Nafamostat hydrochloride, 80251-32-7, (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;dihydrochloride, Nafamostathydrochloride, Schembl3302794, Hy-b0190b

Molecular Formula

C₁₉H₁₉Cl₂N₅O₂

Molecular Weight

420.3 g/mol

InChI Key

GKGJACPQHBIISL-UHFFFAOYSA-N

1 2D Structure

Nafamostat Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;dihydrochloride

2.1.2 InChI

InChI=1S/C19H17N5O2.2ClH/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23;;/h1-10H,(H3,20,21)(H4,22,23,24);2*1H

2.1.3 InChI Key

GKGJACPQHBIISL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C(=O)OC2=CC3=C(C=C2)C=C(C=C3)C(=N)N)N=C(N)N.Cl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Nafamostat Hydrochloride

2. 80251-32-7

3. (6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate;dihydrochloride

4. Nafamostathydrochloride

5. Schembl3302794

6. Hy-b0190b

7. Akos030526904

8. A916081

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₉Cl₂N₅O₂
Molecular Weight	420.3 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	141
Heavy Atom Count	28
Formal Charge	0
Complexity	552
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3