217049
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255
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9.7942
3.732
10.7942
8.7942
3.232
4.232
11.5263
9.7942
11.5263
8.0622
2.866
7.1962
10.6603
9.7942
10.6603
11.5263
12.3923
10.6603
8.9282
9.7942
10.6603
8.9282
12.3923
13.2583
12.3923
11.5263
4.5981
6.3301
4.5981
5.4641
13.2583
12.3923
5.4641
6.3301
13.2583
2
2.866
11.1972
12.7908
11.9938
10.9157
11.3142
10.8723
11.2708
9.2573
9.7942
10.4482
10.0497
8.3913
12.0823
12.9292
12.7023
12.9483
13.7953
13.5683
12.3923
10.9893
4.0611
5.4641
13.7953
12.3923
5.4641
6.8671
13.7953
3.486
2.866
2.246
1.69
1.4631
2.31
0
0.5
0
0
-0.366
1.366
-3
1
3
-1
1
-1.5
-2.5
-1
-1.5
-4
-2.5
1.5
-1.5
-3
2.5
-2.5
-4.5
-3
2.5
4
0
-1
-1
0.5
3
4.5
-1.5
0
4
0.5
2
-1.19
-2.025
-2.025
-3.8923
-4.5826
0.9174
1.6077
1.31
-3.62
3.0826
2.3923
-2.81
-5.0369
-4.81
-3.9631
-3.5369
-3.31
-2.4631
1.88
4.31
-1.31
1.12
2.69
5.12
-2.12
0.31
4.31
2
2.62
2
1.0369
0.19
-0.0369
8
8
8
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9
9
13
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1
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
914
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07BB8006000000000000000000000000000000000003C608000000000000001D000001C04184000000808C152043EC1934C1002A20034674470C2803031022008D8BC3864980860E2C0919194200C609000C8C8071000000000048000200001000009000040000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-(diethylamino)-2-[4-(dimethylsulfamoyl)phenyl]azo-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-(diethylamino)-2-[4-(dimethylsulfamoyl)phenyl]azo-N-[2-(1-pyridin-1-iumyl)ethyl]benzenesulfonamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-(diethylamino)-2-[[4-(dimethylsulfamoyl)phenyl]diazenyl]-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-(diethylamino)-2-[[4-(dimethylsulfamoyl)phenyl]diazenyl]-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-(diethylamino)-2-[4-(dimethylsulfamoyl)phenyl]azo-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C25H33N6O4S2/c1-5-31(6-2)22-12-15-24(28-27-21-10-13-23(14-11-21)37(34,35)29(3)4)25(20-22)36(32,33)26-16-19-30-17-8-7-9-18-30/h7-15,17-18,20,26H,5-6,16,19H2,1-4H3/q+1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
DLIRUVZALPTEMG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
545.200471
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C25H33N6O4S2+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
545.69732
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN(CC)C1=CC(=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)N(C)C)S(=O)(=O)NCC[N+]3=CC=CC=C3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN(CC)C1=CC(=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)N(C)C)S(=O)(=O)NCC[N+]3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
132
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
545.200471
37
0
0
0
0
0
0
0
1
1