EXEPORFINIUM CHLORIDE

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Synonyms
Status
Molecule Category Salt-form
UNII 1912L54M2V

Structure

InChI Key KJLHJQGDBJNMPU-XRFOENPRSA-L
Smiles C[N+](C)(C)CCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-]
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/b33-29-,34-30-,35-29-,36-30-,43-39-,43-40-,44-41-,44-42-;;

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H50Cl2N6O2
Molecular Weight 765.83
AlogP 8.94
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 75.82
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 52.0

Cross References

Resources Reference
ChEMBL CHEMBL3822503
FDA SRS 1912L54M2V
PubChem 9918582
SureChEMBL SCHEMBL584418
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