4229029
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255
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8.0622
6.3301
9.7942
8.0622
8.9282
7.1962
14.1244
4.5981
10.6603
13.2583
4.5981
9.7942
14.9904
3.732
10.6603
12.3923
5.4641
9.7942
11.5263
3.732
15.8564
8.9282
5.4641
11.5263
11.5263
2.866
16.7224
8.9282
6.3301
10.6603
12.3923
2.866
17.5885
12.3923
2
18.4545
8.0622
7.1962
8.9282
10.8723
11.2708
4.8101
5.2087
14.5229
13.7258
9.5822
9.1836
4.386
3.9875
12.8598
13.6569
10.4482
10.0497
3.52
3.1215
14.5919
15.3889
12.7908
11.9938
5.6762
6.0747
10.0063
10.4048
11.7383
12.1369
3.9441
4.3426
16.2549
15.4579
8.7162
8.3176
5.252
4.8535
11.1278
11.9248
16.3239
17.121
2.654
2.2554
11.3142
10.9157
6.5422
11.0588
10.2617
9.1403
9.5388
6.9407
12.6044
13.0029
3.0781
3.4766
17.987
17.1899
7.5252
5.7932
9.7942
18.1445
18.9914
18.7645
13.0123
12.3923
11.7723
1.69
1.4631
2.31
1.5
-1.5
-1.5
-1.5
0
0
-1
-5.5
5
-1.5
-4.5
4.5
-1.5
-6
6
-1
-4
3.5
6.5
-7
-1
3
-3
-1.5
7.5
-7.5
-1.5
2
-2.5
-1
8
-8.5
-1
9
-9
-1.5
0.5
-1
-1
4.4174
5.1077
-6.0826
-5.3923
-0.5251
-0.5251
5.0826
4.3923
-3.9174
-4.6077
-1.975
-1.975
6.5826
5.8923
-5.4174
-6.1077
-1.975
-1.975
-0.5251
-0.5251
-4.5826
-3.8923
2.9174
3.6077
5.9174
6.6077
-7.5826
-6.8923
-0.5251
-0.5251
3.5826
2.8923
-2.4174
-3.1077
-1.975
-1.975
-1.975
-1.975
-6.9174
-7.6077
8.0826
7.3923
-3.0826
-0.5251
-0.5251
1.4174
2.1077
-2.3923
7.4174
8.1077
-9.0826
-8.3923
-0.5251
-0.5251
1.81
-1.19
-2.12
-2.0369
-1.81
-0.9631
9
9.62
9
-8.4631
-9.31
-9.5369
8
8
8
8
8
8
4
4
5
5
6
6
38
39
37
39
37
38
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
399
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
3
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
30
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07F80000000000000000000000000000000000000002C0000000000000000018000001C00100000000800C10004031006C810002000000024000000090000800100800800008008020088000400000810020000011080800000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N2,N4,N6-tris-decyl-1,3,5-triazine-2,4,6-triamine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N2,N4,N6-tris-decyl-1,3,5-triazine-2,4,6-triamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-N,4-N,6-N-tris-decyl-1,3,5-triazine-2,4,6-triamine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N2,N4,N6-tris-decyl-1,3,5-triazine-2,4,6-triamine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[4,6-bis(decylamino)-s-triazin-2-yl]-decyl-amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C33H66N6/c1-4-7-10-13-16-19-22-25-28-34-31-37-32(35-29-26-23-20-17-14-11-8-5-2)39-33(38-31)36-30-27-24-21-18-15-12-9-6-3/h4-30H2,1-3H3,(H3,34,35,36,37,38,39)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
DGXBYDMJADHLQI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
14.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
546.534896
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C33H66N6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
546.91734
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCCCCCCCNC1=NC(=NC(=N1)NCCCCCCCCCC)NCCCCCCCCCC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCCCCCCCNC1=NC(=NC(=N1)NCCCCCCCCCC)NCCCCCCCCCC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
74.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
546.534896
39
0
0
0
0
0
0
0
1
5