17388
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65
1
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255
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2
2.866
8.9282
8.0622
9.7942
7.1962
10.6603
6.3301
11.5263
5.4641
12.3923
4.5981
13.2583
3.732
14.1244
14.9904
15.8564
16.7224
2.366
3.366
17.5885
18.4545
9.3267
8.5297
7.6636
8.4607
9.3957
10.1928
7.5947
6.7976
11.0588
10.2617
5.9316
6.7287
11.1278
11.9248
5.8626
5.0656
12.7908
11.9938
4.1996
4.9966
12.8598
13.6569
4.1306
3.3335
14.5229
13.7258
14.5919
15.3889
16.2549
15.4579
16.3239
17.121
2.8291
3.676
3.903
2.903
2.056
1.8291
17.987
17.1899
18.1445
18.9914
18.7645
-0.5
0
0.5
0
0
0.5
0.5
0
0
0.5
0.5
0
0
0.5
0.5
0
0.5
0
0.866
-0.866
0.5
0
0.9749
0.9749
-0.4749
-0.4749
-0.4749
-0.4749
0.9749
0.9749
0.9749
0.9749
-0.4749
-0.4749
-0.4749
-0.4749
0.9749
0.9749
0.9749
0.9749
-0.4749
-0.4749
-0.4749
-0.4749
0.9749
0.9749
0.9749
0.9749
-0.4749
-0.4749
0.9749
0.9749
-0.4749
-0.4749
-1.176
-1.403
-0.556
1.176
1.403
0.556
0.9749
0.9749
-0.5369
-0.31
0.5369
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
216
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
17
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07A2000000000000000000000000000000000000000000000000000000000000000001C00040000000800C100040200031000000000000000000000000000002000000800000000020080000400000000000000011080800000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N,N-dimethyloctadecan-1-amine oxide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N,N-dimethyl-1-octadecanamine oxide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N,N-dimethyloctadecan-1-amine oxide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N,N-dimethyloctadecan-1-amine oxide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N,N-dimethyloctadecan-1-amine oxide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2,3)22/h4-20H2,1-3H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
UTTVXKGNTWZECK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
8.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
313.334465
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H43NO
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
313.56152
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCCCCCCCCCCC[N+](C)(C)[O-]
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCCCCCCCCCCC[N+](C)(C)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
18.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
313.334465
22
0
0
0
0
0
0
0
1
1