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126661-32-3 | 2-Propanol, 1-[2-[[2-(dimethylamino)phenyl]ethynyl]phenoxy]-3-[(1,1-dimethylethyl)amino]-, (2E)-2-butenedioate (1:1) (9CI)
CAS No: 126661-32-3 Catalog No: AG000T1L MDL No:
Product Description
Catalog Number:
AG000T1L
Chemical Name:
2-Propanol, 1-[2-[[2-(dimethylamino)phenyl]ethynyl]phenoxy]-3-[(1,1-dimethylethyl)amino]-, (2E)-2-butenedioate (1:1) (9CI)
CAS Number:
126661-32-3
Molecular Formula:
C27H34N2O6
Molecular Weight:
482.5687
IUPAC Name:
but-2-enedioic acid;1-(tert-butylamino)-3-[2-[2-[2-(dimethylamino)phenyl]ethynyl]phenoxy]propan-2-ol
InChI:
InChI=1S/C23H30N2O2.C4H4O4/c1-23(2,3)24-16-20(26)17-27-22-13-9-7-11-19(22)15-14-18-10-6-8-12-21(18)25(4)5;5-3(6)1-2-4(7)8/h6-13,20,24,26H,16-17H2,1-5H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
WARZKQVNGFYFLJ-UHFFFAOYSA-N
SMILES:
OC(COc1ccccc1C#Cc1ccccc1N(C)C)CNC(C)(C)C.OC(=O)/C=C/C(=O)O
Properties
Complexity:
619
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
482.242g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
482.577g/mol
Monoisotopic Mass:
482.242g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
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