Please Wait
Applying Filters...
Menu
Xls
2D Structure
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

2D Structure

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 Weight 765.8 g/mol
Molecular Formula C44H50Cl2N6O2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass764.3372302 g/mol
Monoisotopic Mass764.3372302 g/mol
Topological Polar Surface Area75.8 Ų
Heavy Atom Count54
Formal Charge0
Complexity994
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3