1 2D Structure

2D Structure

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 Formula	C₃₄H₅₄N₂O₁₀
Molecular Weight	650.8 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	20
Exact Mass	650.37784592 g/mol
Monoisotopic Mass	650.37784592 g/mol
Topological Polar Surface Area	176 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	334
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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