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137196-02-2 | 3H-Indolium, 3-ethyl-1-(2-methoxy-2-oxoethyl)-2,3-dimethyl-, bromide (1:1)
CAS No: 137196-02-2 Catalog No: AG0012WT MDL No:
Product Description
Catalog Number:
AG0012WT
Chemical Name:
3H-Indolium, 3-ethyl-1-(2-methoxy-2-oxoethyl)-2,3-dimethyl-, bromide (1:1)
CAS Number:
137196-02-2
Molecular Formula:
C15H20BrNO2
Molecular Weight:
326.2288
IUPAC Name:
methyl 2-(3-ethyl-2,3-dimethylindol-1-ium-1-yl)acetate;bromide
InChI:
InChI=1S/C15H20NO2.BrH/c1-5-15(3)11(2)16(10-14(17)18-4)13-9-7-6-8-12(13)15;/h6-9H,5,10H2,1-4H3;1H/q+1;/p-1
InChI Key:
APLLSDJESDCYPH-UHFFFAOYSA-M
SMILES:
COC(=O)C[N+]1=C(C)C(c2c1cccc2)(C)CC.[Br-]
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
325.068g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
326.234g/mol
Monoisotopic Mass:
325.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
29.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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