(±) -18-Methoxycoronaridine Hydrochloride - CAS 1388145-90-1

Catalog:	BB060190
Product Name:	(±) -18-Methoxycoronaridine Hydrochloride
CAS:	1388145-90-1
Synonyms:	(±) -21- (2-Methoxyethyl) ibogamine- 18- carboxylic Acid Methyl ester Hydrochloride

Technical Data

IUPAC Name:	methyl (1S,15R,17R,18S)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylatehydrochloride
Description:	Crystal structure of (±) -18-Methoxycoronaridine Hydrochloride formed translational chains along the a axis.
Molecular Weight:	368.47 + 36.46
Molecular Formula:	C22H28N2O3·HCl
Canonical SMILES:	COCCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.Cl
InChI:	InChI=1S/C22H28N2O3.ClH/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H31H/t14-,15+,20+,22-/m1./s1
InChI Key:	CVBFKKVQGICEBT-BWXWGAIDSA-N
References:	Kuehne, M., et al. Acta Crystallogr., Sect. E: Struct. Rep. Online, 68, 1041 (2012).

Complexity:	584
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	4
Defined Bond Stereocenter Count:	0
Exact Mass:	404.1866705
Formal Charge:	0
Heavy Atom Count:	28
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	404.1866705
Rotatable Bond Count:	5
Topological Polar Surface Area:	54.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0