Eplivanserin Hemifumarate Salt

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₄₂H₄₆F₂N₄O₈

Molecular Weight

772.8 g/mol

InChI Key

UCLIFEBROADCQW-MDAGNFRNSA-N

1 2D Structure

Eplivanserin Hemifumarate Salt

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-but-2-enedioic acid;4-[(Z)-3-[2-(dimethylamino)ethoxyamino]-3-(2-fluorophenyl)prop-2-enylidene]cyclohexa-2,5-dien-1-one

2.1.2 InChI

InChI=1S/2C19H21FN2O2.C4H4O4/c2*1-22(2)13-14-24-21-19(17-5-3-4-6-18(17)20)12-9-15-7-10-16(23)11-8-15;5-3(6)1-2-4(7)8/h2*3-12,21H,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b2*19-12-;2-1+

2.1.3 InChI Key

UCLIFEBROADCQW-MDAGNFRNSA-N

2.1.4 Canonical SMILES

CN(C)CCONC(=CC=C1C=CC(=O)C=C1)C2=CC=CC=C2F.CN(C)CCONC(=CC=C1C=CC(=O)C=C1)C2=CC=CC=C2F.C(=CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

CN(CCON/C(=C\C=C1C=CC(=O)C=C1)/C2=CC=CC=C2F)C.CN(CCON/C(=C\C=C1C=CC(=O)C=C1)/C2=CC=CC=C2F)C.C(=C/C(=O)O)\C(=O)O

2.2 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₄₆F₂N₄O₈
Molecular Weight	772.8 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	16
Exact Mass	772.32837076 g/mol
Monoisotopic Mass	772.32837076 g/mol
Topological Polar Surface Area	158 A^2
Heavy Atom Count	56
Formal Charge	0
Complexity	651
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3