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Chemistry

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Also known as: 119637-66-0, Akos037645254, As-59294, (2z)-but-2-enedioic acid; bis(1-[4-(2-methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol)
Molecular Formula
C34H54N2O10
Molecular Weight
650.8  g/mol
InChI Key
BRIPGNJWPCKDQZ-KSBRXOFISA-N

Metoprolol Fumarate
1 2D Structure

Metoprolol Fumarate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(Z)-but-2-enedioic acid;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
2.1.2 InChI
InChI=1S/2C15H25NO3.C4H4O4/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-3(6)1-2-4(7)8/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
2.1.3 InChI Key
BRIPGNJWPCKDQZ-KSBRXOFISA-N
2.1.4 Canonical SMILES
CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.C(=CC(=O)O)C(=O)O
2.1.5 Isomeric SMILES
CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.C(=C\C(=O)O)\C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 119637-66-0

2. Akos037645254

3. As-59294

4. (2z)-but-2-enedioic Acid; Bis(1-[4-(2-methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol)

2.3 Create Date
2006-04-29
3 Chemical and Physical Properties
Molecular Weight 650.8 g/mol
Molecular Formula C34H54N2O10
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count20
Exact Mass650.37784592 g/mol
Monoisotopic Mass650.37784592 g/mol
Topological Polar Surface Area176 Ų
Heavy Atom Count46
Formal Charge0
Complexity334
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

REF. STANDARDS & IMPURITIES

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