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138308-30-2 | Isoquinolinium, 2-[1-(ethoxycarbonyl)pentyl]-, bromide (1:1)
CAS No: 138308-30-2 Catalog No: AG0018II MDL No:
Product Description
Catalog Number:
AG0018II
Chemical Name:
Isoquinolinium, 2-[1-(ethoxycarbonyl)pentyl]-, bromide (1:1)
CAS Number:
138308-30-2
Molecular Formula:
C17H22BrNO2
Molecular Weight:
352.2661
IUPAC Name:
ethyl 2-isoquinolin-2-ium-2-ylhexanoate;bromide
InChI:
InChI=1S/C17H22NO2.BrH/c1-3-5-10-16(17(19)20-4-2)18-12-11-14-8-6-7-9-15(14)13-18;/h6-9,11-13,16H,3-5,10H2,1-2H3;1H/q+1;/p-1
InChI Key:
LKZSCNBCKVQCBX-UHFFFAOYSA-M
SMILES:
CCCCC([n+]1ccc2c(c1)cccc2)C(=O)OCC.[Br-]
Properties
Complexity:
305
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
351.083g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
352.272g/mol
Monoisotopic Mass:
351.083g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
30.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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