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90125-81-8 | Piperazine, 1-methyl-4-[2-(2-pyridinyl)ethyl]-, (2Z)-2-butenedioate (1:2)
CAS No: 90125-81-8 Catalog No: AG00H792 MDL No:
Product Description
Catalog Number:
AG00H792
Chemical Name:
Piperazine, 1-methyl-4-[2-(2-pyridinyl)ethyl]-, (2Z)-2-butenedioate (1:2)
CAS Number:
90125-81-8
Molecular Formula:
C20H27N3O8
Molecular Weight:
437.4437
IUPAC Name:
but-2-enedioic acid;1-methyl-4-(2-pyridin-2-ylethyl)piperazine
InChI:
InChI=1S/C12H19N3.2C4H4O4/c1-14-8-10-15(11-9-14)7-5-12-4-2-3-6-13-12;2*5-3(6)1-2-4(7)8/h2-4,6H,5,7-11H2,1H3;2*1-2H,(H,5,6)(H,7,8)
InChI Key:
RVIAOVKNDLQGHN-UHFFFAOYSA-N
SMILES:
CN1CCN(CC1)CCc1ccccn1.OC(=O)/C=C\C(=O)O.OC(=O)/C=C\C(=O)O
Properties
Complexity:
295
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
437.18g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
437.449g/mol
Monoisotopic Mass:
437.18g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
169A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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