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5.0203
4.1543
5.8863
4.5203
5.5203
3.2152
7.7875
3.2152
6.3937
3.7988
6.7988
2.269
7.1307
2.269
7.9967
4.0252
2.9078
5.7233
5.4809
4.7988
6.2988
3.5259
8.4554
1.403
7.1307
5.2988
1.403
8.8628
0.5369
7.9967
0.5369
8.8628
2.858
9.4339
4.3888
4.5275
3.6617
3.4978
2.7173
2.3178
5.734
4.9149
5.2277
5.2632
5.3076
6.1833
5.1088
6.6088
3.9084
4.0728
8.6866
7.929
1.403
6.5938
4.9888
1.403
9.3997
0
7.9967
0
9.3997
2.3966
2.444
3.3195
9.306
10.0406
9.5617
0.866
0.366
1.366
1.732
0
8.3516
7.3212
9.9611
6.5165
9.1563
7.4243
9.6563
5.8494
8.6563
6.3494
10.5475
10.9127
5.7745
6.9248
9.1563
8.2903
7.4011
8.0655
10.1563
4.8494
8.2903
8.1563
5.8494
9.6563
4.3494
8.6563
4.8494
6.6568
7.8593
10.0452
10.911
11.0497
11.1032
11.5026
10.7221
7.4908
7.178
6.3589
6.1902
5.3145
5.3589
9.6933
8.8272
6.9132
7.6931
8.6408
8.3932
10.7763
4.5394
7.7534
7.5363
6.1594
9.9663
3.7294
8.3463
4.5394
7.0708
6.1953
6.2427
7.2526
7.7315
8.466
8
8
8
8
8
8
8
8
8
8
8
8
12
12
13
13
14
15
24
25
27
28
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30
14
24
15
25
27
28
29
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32
31
32
0
Compound
Canonicalized
5
2012.02.08
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
746
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B3800040000000000000000000000000162000000306000000000000058014000001C00000000000E08C1180432C083000000A00324624400820000210200088800386498082022C09191842008608000C8C8071080C00F80000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-ethyl-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-indolin-2-ylidene)prop-1-enyl]-3,3-dimethyl-indol-1-ium;perchlorate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-2-indol-1-iumyl)prop-2-enylidene]-3,3-dimethylindole;perchlorate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;perchlorate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-indol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-indole;perchlorate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-ethyl-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-indolin-2-ylidene)prop-1-enyl]-3,3-dimethyl-indol-1-ium;perchlorate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C27H33N2.ClHO4/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2;2-1(3,4)5/h9-19H,7-8H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MNCNXUGQOWTYOP-UHFFFAOYSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
484.212885
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C27H33ClN2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
485.01492
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN1C2=CC=CC=C2C(C1=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C.[O-]Cl(=O)(=O)=O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN\1C2=CC=CC=C2C(/C1=C\C=C\C3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C.[O-]Cl(=O)(=O)=O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
80.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
484.212885
34
0
0
0
2
2
0
0
2
1