25047718
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11.9518
10.2198
8.4877
8.8538
9.8538
13.6839
12.3179
13.3179
11.4518
12.4518
9.7198
10.7198
2.269
4.4038
3.135
3.635
11.0858
2.269
3.8161
1.403
3.135
3.9971
5.3984
3.135
4.2228
3.944
3.135
4.001
1.403
0.5369
4.5849
3.0026
5.9862
5.8051
2.326
2.635
12.8179
9.3538
2.0569
1.6584
3.3854
3.3021
1.403
2.5981
4.6137
5.1462
3.3471
3.7456
4.6535
4.7368
4.5337
0.783
1.403
2.023
0.8469
0
0.2269
4.311
4.538
3.691
2.515
3.135
3.755
5.2387
6.0573
5.0865
4.9493
4.0833
3.0674
2.386
2.9378
6.4877
6.3506
5.4846
6.3715
1.7363
2.2706
5.2073
5.2073
6.2073
4.8413
6.5733
6.2073
6.5733
4.8413
6.0733
4.3413
4.3413
6.0733
2.12
8.6904
4.62
6.1588
4.7073
3.12
7.8814
1.62
1.62
9.604
8.5859
3.62
6.9679
5.2078
0.62
2.12
0.62
2.12
10.413
9.7085
9.3949
7.6724
5.2078
6.1588
5.7073
5.7073
3.7026
3.0123
8.3274
7.5347
2.24
1.31
9.5392
9.1523
3.0374
3.7277
6.5219
7.3146
5.0162
0.62
0
0.62
2.6569
2.43
1.5831
1.5831
2.43
2.6569
0.62
0
0.62
7.4202
7.106
10.0486
10.9146
10.7774
10.3251
9.7733
9.0919
9.0305
9.8965
9.7593
7.9245
5.0162
6.6604
8
8
8
8
8
15
15
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16
35
26
35
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36
36
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
642
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
13
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB9C0600000000000000000000000000160000000000000000000000000018000001D04004000000828C102142F90170C1002A0001027647000802D1112A00940001830008048000008001000000800028000200000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
bis(trifluoromethylsulfonyl)azanide;N-[2-[3-[2-(diisopropylamino)ethyl]imidazol-3-ium-1-yl]ethyl]-N-isopropyl-propan-2-amine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
bis(trifluoromethylsulfonyl)azanide;N-[2-[3-[2-[di(propan-2-yl)amino]ethyl]-1-imidazol-3-iumyl]ethyl]-N-propan-2-yl-2-propanamine
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
bis(trifluoromethylsulfonyl)azanide;N-[2-[3-[2-[di(propan-2-yl)amino]ethyl]imidazol-3-ium-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
bis(trifluoromethylsulfonyl)azanide;N-[2-[3-[2-[di(propan-2-yl)amino]ethyl]imidazol-3-ium-1-yl]ethyl]-N-propan-2-yl-propan-2-amine
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[3-[2-(diisopropylamino)ethyl]imidazol-1-ium-1-yl]ethyl-diisopropyl-amine;ditriflylazanide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H39N4.C2F6NO4S2/c1-16(2)22(17(3)4)13-11-20-9-10-21(15-20)12-14-23(18(5)6)19(7)8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9-10,15-19H,11-14H2,1-8H3;/q+1;-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MLHSRFMUUHJMLM-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
603.234766
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C21H39F6N5O4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
603.685879
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)N(CCN1C=C[N+](=C1)CCN(C(C)C)C(C)C)C(C)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)N(CCN1C=C[N+](=C1)CCN(C(C)C)C(C)C)C(C)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
101
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
603.234766
38
0
0
0
0
0
0
0
2
1