5331932
1
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32
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35
36
37
38
39
40
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
4
5
5
6
6
7
7
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9
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11
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18
18
18
19
19
19
20
21
21
22
5
18
19
4
8
31
6
22
20
10
11
7
8
12
16
13
14
15
20
14
23
15
24
17
25
17
28
26
27
21
29
30
32
36
37
33
34
35
38
22
39
40
1
1
1
1
1
1
1
2
2
2
1
2
1
1
1
2
2
1
1
1
1
2
1
2
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
4
-1
2
20
9
38
1
1
1
5
255
1
2
3
4
5
6
7
8
9
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40
2.866
7.1962
8.9561
6.3301
3.732
8.0622
8.0622
7.1962
5.4641
3.732
4.5981
7.1962
6.3301
4.5981
5.4641
8.9561
6.3301
2.866
2
6.3301
9.8622
9.8622
3.1951
4.5981
7.1962
4.5981
6.001
5.7932
8.949
5.7932
7.7331
2.246
2.31
1.4631
1.69
2.866
3.486
6.8671
10.3979
10.3979
-2.7673
0.7327
1.698
0.2327
-2.2673
2.2327
3.2327
1.7327
-1.2673
-1.2673
-2.7673
3.7327
2.2327
-0.7673
-2.2673
3.7673
3.2327
-3.7673
-2.2673
-0.7673
3.2535
2.2118
-0.9573
-3.3873
4.3527
-0.1473
-2.5773
1.9227
4.3873
3.5427
0.4227
-3.7673
-1.7304
-1.9573
-2.8043
-4.3873
-3.7673
-1.0773
3.5656
1.8998
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
3
3
5
5
6
6
7
7
8
9
9
10
11
12
13
16
21
6
22
10
11
7
8
12
16
13
14
15
14
15
17
17
21
22
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
360
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B80000000000000000000000000000000000000003C6080000000000000B1F400001C00180000000C08C11E043EC0F36A1000A0033467440092842031122018D8203874980860E2C09191942008609800C8C8071080800E08000040000200201000008000040040000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(E)-[4-(dimethylamino)phenyl]methyleneamino]quinolin-8-amine
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-quinolinamine
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]quinolin-8-amine
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]quinolin-8-amine
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
dimethyl-[4-[(E)-(8-quinolylhydrazono)methyl]phenyl]amine
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H18N4/c1-22(2)16-10-8-14(9-11-16)13-20-21-17-7-3-5-15-6-4-12-19-18(15)17/h3-13,21H,1-2H3/b20-13+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
UXVIRGRVDIAGKQ-DEDYPNTBSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
290.153147
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H18N4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
290.36232
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CN(C)C1=CC=C(C=C1)C=NNC2=CC=CC3=C2N=CC=C3
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CN(C)C1=CC=C(C=C1)/C=N/NC2=CC=CC3=C2N=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
40.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
290.153147
22
0
0
0
1
1
0
0
1
1