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83968-79-0 | 6-Bromo-2-(4-(diethylamino)phenyl)-1-ethylbenz(cd)indolium methyl sulphate
CAS No: 83968-79-0 Catalog No: AG004QJG MDL No:
Product Description
Catalog Number:
AG004QJG
Chemical Name:
6-Bromo-2-(4-(diethylamino)phenyl)-1-ethylbenz(cd)indolium methyl sulphate
CAS Number:
83968-79-0
Molecular Formula:
C24H27BrN2O4S
Molecular Weight:
519.4512
IUPAC Name:
4-(6-bromo-1-ethylbenzo[cd]indol-1-ium-2-yl)-N,N-diethylaniline;methyl sulfate
InChI:
InChI=1S/C23H24BrN2.CH4O4S/c1-4-25(5-2)17-12-10-16(11-13-17)23-19-9-7-8-18-20(24)14-15-21(22(18)19)26(23)6-3;1-5-6(2,3)4/h7-15H,4-6H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChI Key:
QFWKOKMFIQDDFM-UHFFFAOYSA-M
SMILES:
COS(=O)(=O)[O-].CCN(c1ccc(cc1)C1=[N+](CC)c2c3c1cccc3c(cc2)Br)CC
EC Number:
281-558-4
Properties
Complexity:
609
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
518.087g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
519.454g/mol
Monoisotopic Mass:
518.087g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
81.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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