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113403-19-3 | 5H-Benzo[b]pyrido[4,3,2-de][1,8]phenanthrolinium, 2-bromo-6,7,8,10-tetrahydro-7,7,10-trimethyl-5,8-dioxo-
CAS No: 113403-19-3 Catalog No: AG0008GB MDL No:
Product Description
Catalog Number:
AG0008GB
Chemical Name:
5H-Benzo[b]pyrido[4,3,2-de][1,8]phenanthrolinium, 2-bromo-6,7,8,10-tetrahydro-7,7,10-trimethyl-5,8-dioxo-
CAS Number:
113403-19-3
Molecular Formula:
C21H17BrN3O2+
Molecular Weight:
423.2826
IUPAC Name:
17-bromo-5,10,10-trimethyl-5,20-diaza-10-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9(21),13,15,17,19-octaen-12-one
InChI:
InChI=1S/C21H19BrN3O/c1-24-7-6-14-12(10-24)8-17-20-19(18(26)11-25(17,2)3)15-5-4-13(22)9-16(15)23-21(14)20/h4-7,9-10H,8,11H2,1-3H3/q+1
InChI Key:
QBVVJRAGOGTIHV-UHFFFAOYSA-N
SMILES:
Cn1ccc2c(c1)c(=O)c1c3c2nc2cc(Br)ccc2c3C(=O)C[N+]1(C)C
Properties
Complexity:
1040
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
408.071g/mol
Formal Charge:
1
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
409.307g/mol
Monoisotopic Mass:
408.071g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
32.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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