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80274-67-5 | 2-Propanol, 1-[4-(2-methoxyethyl)phenoxy]-3-[(1-methylethyl)amino]-, (2E)-2-butenedioate (2:1)
CAS No: 80274-67-5 Catalog No: AG000PEG MDL No:
Product Description
Catalog Number:
AG000PEG
Chemical Name:
2-Propanol, 1-[4-(2-methoxyethyl)phenoxy]-3-[(1-methylethyl)amino]-, (2E)-2-butenedioate (2:1)
CAS Number:
80274-67-5
Molecular Formula:
C34H54N2O10
Molecular Weight:
650.8000
IUPAC Name:
(E)-but-2-enedioic acid;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
InChI:
InChI=1S/2C15H25NO3.C4H4O4/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-3(6)1-2-4(7)8/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChI Key:
BRIPGNJWPCKDQZ-WXXKFALUSA-N
SMILES:
OC(=O)/C=C/C(=O)O.COCCc1ccc(cc1)OCC(CNC(C)C)O.COCCc1ccc(cc1)OCC(CNC(C)C)O
Properties
Complexity:
334
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
650.378g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
650.81g/mol
Monoisotopic Mass:
650.378g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
176A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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