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126661-38-9 | 2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[2-(4-pyridinylethynyl)phenoxy]-, (2E)-2-butenedioate (1:1) (salt) (9CI)
CAS No: 126661-38-9 Catalog No: AG000T1J MDL No:
Product Description
Catalog Number:
AG000T1J
Chemical Name:
2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[2-(4-pyridinylethynyl)phenoxy]-, (2E)-2-butenedioate (1:1) (salt) (9CI)
CAS Number:
126661-38-9
Molecular Formula:
C24H28N2O6
Molecular Weight:
440.4889
IUPAC Name:
but-2-enedioic acid;1-(tert-butylamino)-3-[2-(2-pyridin-4-ylethynyl)phenoxy]propan-2-ol
InChI:
InChI=1S/C20H24N2O2.C4H4O4/c1-20(2,3)22-14-18(23)15-24-19-7-5-4-6-17(19)9-8-16-10-12-21-13-11-16;5-3(6)1-2-4(7)8/h4-7,10-13,18,22-23H,14-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
LSIIKOJUINTGGC-UHFFFAOYSA-N
SMILES:
OC(COc1ccccc1C#Cc1ccncc1)CNC(C)(C)C.OC(=O)/C=C\C(=O)O
Properties
Complexity:
545
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
440.195g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
440.496g/mol
Monoisotopic Mass:
440.195g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
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