4450863
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2.181
5.5293
2.3135
11.167
11.167
5.7567
6.7567
3.808
6.7567
5.2567
4.8907
7.2567
5.7567
3.9771
7.6227
4.7861
3.308
8.4888
3.4013
9.3548
8.4888
10.2208
2.4067
3.989
9.3548
10.2208
2
3.5823
11.7506
2.5878
5.7567
6.7567
4.7818
4.7818
6.649
7.3393
4.8582
5.8644
5.1741
7.7316
7.7316
4.2871
3.4755
8.0212
7.2242
9.3548
7.9518
2.0423
4.6056
9.3548
1.3834
3.9467
12.2115
12.2115
-4.0443
-0.8514
0.5804
3.3491
1.7396
1.3123
3.0443
-0.3902
1.3123
2.1783
0.8123
2.1783
3.0443
1.219
3.5443
-0.1822
0.4759
3.0443
-1.3037
3.5443
2.0443
3.0443
-1.4082
-2.1127
1.5443
2.0443
-2.3218
-3.0263
2.5443
-3.1308
0.6923
4.0443
2.5768
1.7798
0.7017
1.1002
1.4314
3.6549
3.2564
1.7798
2.5768
1.756
1.5834
4.0193
4.0193
4.1643
1.7343
-0.9066
-2.0479
0.9243
-2.3866
-3.5278
2.1296
2.9591
3
8
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2
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
648
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B38000010000000000000000000000001624000003C6080000000000048014000001E0050000001AC2CC1980730CE83C004008802255250008208002122040888818EECA81D663AC4F1BBB4302A64D431CEEA17B5D0120E20002100000040004000420000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazine-1,4-diiumyl]-1-(4-bromophenyl)pyrrolidine-2,5-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-(4-bromophenyl)-3-(4-piperonylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-quinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C22H22BrN3O4/c23-16-2-4-17(5-3-16)26-21(27)12-18(22(26)28)25-9-7-24(8-10-25)13-15-1-6-19-20(11-15)30-14-29-19/h1-6,11,18H,7-10,12-14H2/p+2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
YHLOEOHWTGKUQL-UHFFFAOYSA-P
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
473.095018
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C22H24BrN3O4+2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
474.34766
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C[NH+](CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4CC(=O)N(C4=O)C5=CC=C(C=C5)Br
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C[NH+](CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4CC(=O)N(C4=O)C5=CC=C(C=C5)Br
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
64.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
473.095018
30
1
0
1
0
0
0
0
1
4