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10.539
2.769
4.001
3.135
0.269
0.5369
0.269
2.269
8.807
10.539
9.673
9.673
10.539
2.269
11.405
8.807
1.403
1.769
9.673
11.405
8.807
10.539
12.2711
11.405
7.9409
8.807
9.673
11.405
3.135
9.673
9.673
13.1371
12.2711
7.0749
7.9409
1.403
0.769
13.1371
7.0749
8.807
7.9409
10.2836
9.885
2.3516
1.1909
0.7924
1.6613
9.136
11.942
9.117
8.27
8.497
12.2711
10.8681
7.9409
9.3439
9.136
11.942
9.4609
9.0624
9.885
10.2836
13.674
12.2711
6.538
7.9409
2.459
13.674
6.538
8.187
8.807
9.427
8.2509
7.404
7.6309
4.538
0
0.579
3.62
4.1195
4.9855
6.4855
6.7176
2.9855
4.9855
2.9855
1.62
7.62
8.12
9.12
6.62
4.9855
8.12
7.62
4.4855
5.8515
6.12
6.12
9.62
4.62
7.62
9.12
8.12
6.62
5.12
5.12
5.4855
3.12
2.12
8.12
9.62
7.62
6.12
3.4855
5.8515
9.12
6.62
0.62
2.12
9.0123
9.7026
6.0636
5.0681
4.3778
6.4621
6.43
6.43
10.1569
9.93
9.0831
7
9.43
8.74
6.31
4.81
4.81
3.7026
3.0123
1.5374
2.2277
7.81
10.24
7.93
5.5
3.5826
9.43
6.31
0.62
0
0.62
2.6569
2.43
1.5831
5.2955
3.2955
7.2545
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
13
13
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
690
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07E3C000000000000000000000000000000000000003060C0000000000000015000001E00000800000C44E19806320E83000600880220D208020208002020000888014E08880F263684311A837820A5E01119A807CBE6E00E20000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
citric acid;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethyl-ethanamine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethyl-ethanamine;2-oxidanylpropane-1,2,3-tricarboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
citric acid;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethyl-amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
FQZYTYWMLGAPFJ-OQKDUQJOSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
563.251917
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C32H37NO8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
563.63808
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
145
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
563.251917
41
0
0
0
1
1
0
0
2
1