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139417-76-8 | 3H-Indolium, 2,3,3-trimethyl-1-[(4-nitrophenyl)methyl]-, bromide (1:1)
CAS No: 139417-76-8 Catalog No: AG001B02 MDL No:
Product Description
Catalog Number:
AG001B02
Chemical Name:
3H-Indolium, 2,3,3-trimethyl-1-[(4-nitrophenyl)methyl]-, bromide (1:1)
CAS Number:
139417-76-8
Molecular Formula:
C18H19BrN2O2
Molecular Weight:
375.2597
IUPAC Name:
2,3,3-trimethyl-1-[(4-nitrophenyl)methyl]indol-1-ium;bromide
InChI:
InChI=1S/C18H19N2O2.BrH/c1-13-18(2,3)16-6-4-5-7-17(16)19(13)12-14-8-10-15(11-9-14)20(21)22;/h4-11H,12H2,1-3H3;1H/q+1;/p-1
InChI Key:
VFOUHRKQHSPBQV-UHFFFAOYSA-M
SMILES:
[O-][N+](=O)c1ccc(cc1)C[N+]1=C(C)C(c2c1cccc2)(C)C.[Br-]
Properties
Complexity:
470
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
374.063g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
375.266g/mol
Monoisotopic Mass:
374.063g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
48.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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