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21074-54-4 | Pyridinium, 4-[2-(1H-indol-3-yl)ethenyl]-1-[3-(trimethylammonio)propyl]-, bromide (1:2)
CAS No: 21074-54-4 Catalog No: AG002KY2 MDL No:
Product Description
Catalog Number:
AG002KY2
Chemical Name:
Pyridinium, 4-[2-(1H-indol-3-yl)ethenyl]-1-[3-(trimethylammonio)propyl]-, bromide (1:2)
CAS Number:
21074-54-4
Molecular Formula:
C21H27Br2N3
Molecular Weight:
481.2672
IUPAC Name:
3-[4-[2-(1H-indol-3-yl)ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;dibromide
InChI:
InChI=1S/C21H26N3.2BrH/c1-24(2,3)16-6-13-23-14-11-18(12-15-23)9-10-19-17-22-21-8-5-4-7-20(19)21;;/h4-5,7-12,14-15,17H,6,13,16H2,1-3H3;2*1H/q+1;;/p-1
InChI Key:
QVZJQXHMPMASMV-UHFFFAOYSA-M
SMILES:
C[N+](CCC[n+]1ccc(cc1)C=Cc1c[nH]c2c1cccc2)(C)C.[Br-].[Br-]
Properties
Complexity:
404
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
481.055g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
481.276g/mol
Monoisotopic Mass:
479.057g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
19.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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