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126661-34-5 | Formamide, N-[4-[[2-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]ethynyl]phenyl]-, (2E)-2-butenedioate (1:1) (salt) (9CI)
CAS No: 126661-34-5 Catalog No: AG000T1K MDL No:
Product Description
Catalog Number:
AG000T1K
Chemical Name:
Formamide, N-[4-[[2-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]ethynyl]phenyl]-, (2E)-2-butenedioate (1:1) (salt) (9CI)
CAS Number:
126661-34-5
Molecular Formula:
C26H30N2O7
Molecular Weight:
482.5256
IUPAC Name:
but-2-enedioic acid;N-[4-[2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]ethynyl]phenyl]formamide
InChI:
InChI=1S/C22H26N2O3.C4H4O4/c1-22(2,3)24-14-20(26)15-27-21-7-5-4-6-18(21)11-8-17-9-12-19(13-10-17)23-16-25;5-3(6)1-2-4(7)8/h4-7,9-10,12-13,16,20,24,26H,14-15H2,1-3H3,(H,23,25);1-2H,(H,5,6)(H,7,8)
InChI Key:
SEEFMMVHRDFGRV-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C\C(=O)O.O=CNc1ccc(cc1)C#Cc1ccccc1OCC(CNC(C)(C)C)O
Properties
Complexity:
628
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
482.205g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
482.533g/mol
Monoisotopic Mass:
482.205g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
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