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126517-39-3 | 1-Piperazinepropanol, 4-[(2-chlorophenyl)(3-chlorophenyl)methyl]-, (2Z)-2-butenedioate (1:1) (salt) (9CI)
CAS No: 126517-39-3 Catalog No: AG000SVJ MDL No:
Product Description
Catalog Number:
AG000SVJ
Chemical Name:
1-Piperazinepropanol, 4-[(2-chlorophenyl)(3-chlorophenyl)methyl]-, (2Z)-2-butenedioate (1:1) (salt) (9CI)
CAS Number:
126517-39-3
Molecular Formula:
C24H28Cl2N2O5
Molecular Weight:
495.3955
IUPAC Name:
but-2-enedioic acid;3-[4-[(2-chlorophenyl)-(3-chlorophenyl)methyl]piperazin-1-yl]propan-1-ol
InChI:
InChI=1S/C20H24Cl2N2O.C4H4O4/c21-17-6-3-5-16(15-17)20(18-7-1-2-8-19(18)22)24-12-10-23(11-13-24)9-4-14-25;5-3(6)1-2-4(7)8/h1-3,5-8,15,20,25H,4,9-14H2;1-2H,(H,5,6)(H,7,8)
InChI Key:
GCXTUBAQECWTLB-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C\C(=O)O.OCCCN1CCN(CC1)C(c1ccccc1Cl)c1cccc(c1)Cl
Properties
Complexity:
509
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
494.138g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
495.397g/mol
Monoisotopic Mass:
494.138g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
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