
 CHEMBL407071

112126  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   3   1  33   1
M  END

>  <Chemical Name>
CHEMBL407071

>  <PubChem CID>
44319265

>  <Formula>
C52H52Br2N4O2+2

>  <Molecular Weight>
924.822000

>  <IUPAC Name>


>  <XlogP>
8.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C[N+]2(CC3=CCOC4C5C3CC2C16C5N(C7C8C9CC1C2(C8N4C3=CC=CC=C32)CC[N+]1(CC9=CCO7)CC1=CC=C(C=C1)Br)C1=CC=CC=C61)CC1=CC=C(C=C1)Br

>  <Isomeric SMILES>
C1C[N+]2(CC3=CCO[C@@H]4[C@@H]5[C@H]3C[C@H]2C16[C@H]5N([C@H]7[C@@H]8[C@H]9C[C@H]1C2([C@H]8N4C3=CC=CC=C32)CC[N+]1(CC9=CCO7)CC1=CC=C(C=C1)Br)C1=CC=CC=C61)CC1=CC=C(C=C1)Br

>  <InChI Std. ID>
InChI=1S/C52H52Br2N4O2/c53-35-13-9-31(10-14-35)27-57-21-19-51-39-5-1-3-7-41(39)55-47(51)45-37(25-43(51)57)33(29-57)18-24-60-50(45)56-42-8-4-2-6-40(42)52-20-22-58(28-32-11-15-36(54)16-12-32)30-34-17-23-59-49(55)46(48(52)56)38(34)26-44(52)58/h1-18,37-38,43-50H,19-30H2/q+2/t37-,38-,43-,44-,45+,46+,47-,48-,49+,50+,51?,52?,57?,58?/m0/s1

>  <InChI Key>
IPKLOQHQTQMRCV-JNGULWDMSA-N

