Exeporfinium chloride

Synopsis, Chemistry

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Also known as: Xf-73, Exeporfinium chloride [inn], 718638-68-7, 1912l54m2v, 3,3'-(21h,23h-porphyrin-5,15-diylbis(((4,1-phenylene)oxy)-n,n,n-trimethylpropan-1-aminium)) dichloride, Schembl584418

Molecular Formula

C₄₄H₅₀Cl₂N₆O₂

Molecular Weight

765.8 g/mol

InChI Key

KJLHJQGDBJNMPU-UHFFFAOYSA-L

FDA UNII

1912L54M2V

1 2D Structure

Exeporfinium chloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium;dichloride

2.1.2 InChI

InChI=1S/C44H50N6O2.2ClH/c1-49(2,3)25-7-27-51-37-17-9-31(10-18-37)43-39-21-13-33(45-39)29-35-15-23-41(47-35)44(42-24-16-36(48-42)30-34-14-22-40(43)46-34)32-11-19-38(20-12-32)52-28-8-26-50(4,5)6;;/h9-24,29-30,45,48H,7-8,25-28H2,1-6H3;2*1H/q+2;;/p-2

2.1.3 InChI Key

KJLHJQGDBJNMPU-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C[N+](C)(C)CCCOC1=CC=C(C=C1)C2=C3C=CC(=CC4=NC(=C(C5=CC=C(N5)C=C6C=CC2=N6)C7=CC=C(C=C7)OCCC[N+](C)(C)C)C=C4)N3.[Cl-].[Cl-]

2.2 Other Identifiers

2.2.1 UNII

1912L54M2V

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Xf-73

2. Exeporfinium Chloride [inn]

3. 718638-68-7

4. 1912l54m2v

5. 3,3'-(21h,23h-porphyrin-5,15-diylbis(((4,1-phenylene)oxy)-n,n,n-trimethylpropan-1-aminium)) Dichloride

6. Schembl584418

7. Chembl3822503

8. Unii-1912l54m2v

9. Dtxsid20992574

10. Xf 73

11. Q8041945

12. 1-propanaminium, 3,3'-(21h,23h-porphine-5,15-diylbis(4,1-phenyleneoxy))bis(n,n,n-trimethyl-, Chloride (1:2)

13. 1-propanaminium, 3,3'-(21h,23h-porphine-5,15-diylbis(4,1-phenyleneoxy))bis(n,n,n-trimethyl-, Dichloride

2.4 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₄₄H₅₀Cl₂N₆O₂
Molecular Weight	765.8 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Exact Mass	764.3372302 g/mol
Monoisotopic Mass	764.3372302 g/mol
Topological Polar Surface Area	75.8 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	994
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