Fararidine - CAS 51059-64-4

Catalog:	BB056072
Product Name:	Fararidine
CAS:	51059-64-4
Synonyms:	Decarinium; 2-Hydroxy-1-methoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridine-12-ium; [1,3]benzodioxolo[5,6-c]phenanthridinium, 2-hydroxy-1-methoxy-12-methyl-; 1-methoxy-12-methyl-[1,3]benzodioxolo[6,5-c]phenanthridin-12-ium-2-ol

Technical Data

Computed Properties

IUPAC Name:	1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-ol
Molecular Weight:	334.35
Molecular Formula:	C20H16NO4
Canonical SMILES:	C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)O)C=CC4=CC5=C(C=C42)OCO5
InChI:	InChI=1S/C20H15NO4/c1-21-9-15-12(5-6-16(22)20(15)23-2)13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21/h3-9H,10H2,1-2H3/p+1
InChI Key:	TXASKRGBMHFMPT-UHFFFAOYSA-O

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Complexity:	502
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	334.10793299
Formal Charge:	1
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	334.10793299
Rotatable Bond Count:	1
Topological Polar Surface Area:	51.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.3