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Home > Imidazoles > 88539-29-1
88539-29-1 | 1H-Imidazolium, 1-benzoyl-3-(8-methoxy-8-oxooctyl)-, iodide
CAS No: 88539-29-1 Catalog No: AG004E5A MDL No:
Product Description
Catalog Number:
AG004E5A
Chemical Name:
1H-Imidazolium, 1-benzoyl-3-(8-methoxy-8-oxooctyl)-, iodide
CAS Number:
88539-29-1
Molecular Formula:
C19H27IN2O3
Molecular Weight:
458.3338
IUPAC Name:
methyl 8-(1-benzoyl-1,2-dihydroimidazol-1-ium-3-yl)octanoate;iodide
InChI:
InChI=1S/C19H26N2O3.HI/c1-24-18(22)12-8-3-2-4-9-13-20-14-15-21(16-20)19(23)17-10-6-5-7-11-17;/h5-7,10-11,14-15H,2-4,8-9,12-13,16H2,1H3;1H
InChI Key:
BMWHOEAIACCHAE-UHFFFAOYSA-N
SMILES:
COC(=O)CCCCCCCN1C=C[NH+](C1)C(=O)c1ccccc1.[I-]
Properties
Complexity:
430
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
458.107g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
458.34g/mol
Monoisotopic Mass:
458.107g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
51A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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