5362511
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6.5262
2.809
5.6602
2.628
6.5262
5.5262
7.5262
3.9001
8.1634
7.6281
2.2212
3.618
2
5.1602
6.5262
5.6602
6.1602
7.3922
7.3922
6.5262
6.5262
5.6602
5.6602
8.2861
8.2861
5.6602
4.5724
4.8511
9.1922
9.1922
6.4692
4.9791
3.5778
3.3968
4.3913
2.9901
7.4202
9.1144
9.8576
5.1232
5.1232
8.279
8.279
7.0631
9.728
9.728
5.5957
3.3257
4.6435
2.3735
8.8234
9.603
10.2724
10.3183
9.4427
-5.2487
5.0262
-6.7487
6.7487
-6.2487
-5.2487
-5.2487
0.53
1.1992
-0.4481
5.8352
5.614
4.4384
1.7901
-1.2487
-0.7487
1.7901
-2.7487
-3.7487
-2.2487
-4.2487
-2.7487
-3.7487
-2.2141
-4.2834
0.2513
2.5991
0.839
-2.7279
-3.7696
0.839
3.5127
2.4946
4.2172
4.3217
3.3036
0.53
0.8901
1.5593
-2.4387
-4.0587
-1.5941
-4.9034
-0.9387
-2.4158
-4.0816
3.5775
1.9282
4.8881
3.2388
0.3427
0.5084
1.0985
1.9741
2.02
1
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
16
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1140
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
12
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BBC306000000000000000000000000001000000003060C0000000000000C15400001E04180000000C08A1D80232C9C2620402A80325F25874D204402102001A8819206488082032C09191862008649C00C8C8073780800E800400C00016000000080180002C0000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;4-[2-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]hydrazino]naphthalene-1-sulfonate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;4-[2-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)-4-pyrazolylidene]hydrazinyl]-1-naphthalenesulfonate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;4-[2-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]hydrazinyl]naphthalene-1-sulfonate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;4-[2-[3-ethoxycarbonyl-5-oxidanylidene-1-(4-sulfonatophenyl)pyrazol-4-ylidene]hydrazinyl]naphthalene-1-sulfonate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;4-[N'-[3-carbethoxy-5-keto-1-(4-sulfonatophenyl)-2-pyrazolin-4-ylidene]hydrazino]naphthalene-1-sulfonate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C22H18N4O9S2.2Na/c1-2-35-22(28)20-19(21(27)26(25-20)13-7-9-14(10-8-13)36(29,30)31)24-23-17-11-12-18(37(32,33)34)16-6-4-3-5-15(16)17;;/h3-12,23H,2H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MOTXFCOYZTWBBB-UHFFFAOYSA-L
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
590.015409
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C22H16N4Na2O9S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
590.493379
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCOC(=O)C1=NN(C(=O)C1=NNC2=CC=C(C3=CC=CC=C32)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+].[Na+]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCOC(=O)C1=NN(C(=O)C1=NNC2=CC=C(C3=CC=CC=C32)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+].[Na+]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
215
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
590.015409
39
0
0
0
1
0
1
0
3
4