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Home > Indoles and Oxindole > 850789-09-2
850789-09-2 | 3H-Indolium, 1-(5-ethoxy-5-oxopentyl)-2,3,3-trimethyl-, iodide
CAS No: 850789-09-2 Catalog No: AG004OOL MDL No:
Product Description
Catalog Number:
AG004OOL
Chemical Name:
3H-Indolium, 1-(5-ethoxy-5-oxopentyl)-2,3,3-trimethyl-, iodide
CAS Number:
850789-09-2
Molecular Formula:
C18H26INO2
Molecular Weight:
415.3090
IUPAC Name:
ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate;iodide
InChI:
InChI=1S/C18H26NO2.HI/c1-5-21-17(20)12-8-9-13-19-14(2)18(3,4)15-10-6-7-11-16(15)19;/h6-7,10-11H,5,8-9,12-13H2,1-4H3;1H/q+1;/p-1
InChI Key:
FFXRDKOCKLFZHT-UHFFFAOYSA-M
SMILES:
CCOC(=O)CCCC[N+]1=C(C)C(c2c1cccc2)(C)C.[I-]
Properties
Complexity:
411
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
415.101g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
415.315g/mol
Monoisotopic Mass:
415.101g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
29.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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