9552081
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16.9914
1.403
8.9287
8.9287
8.0627
8.0627
9.7948
9.7948
7.1967
7.1967
11.5268
11.5268
5.4646
5.4646
6.3306
6.3306
10.0632
4.001
10.9292
3.135
11.7953
2.269
13.5273
1.403
12.6613
3.135
8.9287
8.9287
8.0627
8.0627
9.7948
9.7948
7.1967
7.1967
10.6608
10.6608
6.5991
7.4651
8.3312
5.7331
6.3306
6.3306
9.1972
4.8671
10.9292
3.135
12.6613
2.269
1.403
14.3933
14.3933
0.5369
15.2594
2.269
15.2594
0.5369
16.1254
2.269
16.1254
1.403
9.4657
8.3918
8.5996
8.5996
9.2578
10.3317
6.6597
6.6597
11.0593
10.2622
11.0593
10.2622
7.0666
7.8637
6.9976
6.2006
8.7297
7.9326
5.3346
6.1316
9.4657
9.4657
7.5258
7.5258
10.3317
10.3317
6.6597
6.6597
8.7987
9.5957
5.2656
4.4685
12.0637
12.0637
4.9277
4.9277
3.672
2.5981
10.3923
11.4662
13.5273
0.866
13.1982
12.1244
3.672
3.135
13.8564
0
15.2594
2.8059
15.2594
0
16.6623
2.8059
4
0
12.12
17.24
9.62
14.74
9.62
14.74
12.12
17.24
10.62
15.74
11.12
16.24
9.62
14.74
6
5.5
4.5
7
6
5.5
6
4
4.5
4
16.24
11.12
15.74
10.62
15.74
10.62
16.24
11.12
16.24
11.12
6
5.5
6
5.5
15.74
10.62
5.5
6
5.5
6
5.5
4.5
3
5.5
4.5
2.5
6
2.5
4
1.5
5.5
1.5
4.5
1
11.43
16.55
10.31
15.43
10.31
15.43
16.55
11.43
11.5949
11.5949
16.7149
16.7149
5.025
5.025
6.475
6.475
6.475
6.475
5.025
5.025
12.43
17.55
9.31
14.43
9.31
14.43
12.43
17.55
5.025
5.025
6.475
6.475
10.93
16.05
10.81
15.93
7.31
7.31
4.19
4.19
6.62
4.31
4.19
4.19
4.31
3.38
4.19
2.81
6.62
2.81
3.38
1.19
5.81
1.19
6
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
819
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
16
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
18
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
23
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FFC00060000000000000000000000000000000000306000000000000000014000001E0210080000081EE1902631C882C00200A80024D26C02820001210700098801406688893036C19B9184600865B00249C827DA6C044000004000000000000000800000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]amino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[amino-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexylimino]methyl]-1-(4-chlorophenyl)guanidine;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1E)-2-[6-[[azanyl-[(E)-[azanyl-[(4-chlorophenyl)amino]methylidene]amino]methylidene]amino]hexyl]-1-[azanyl-[(4-chlorophenyl)amino]methylidene]guanidine;(2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]amino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
YZIYKJHYYHPJIB-UUPCJSQJSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
896.319802
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C34H54Cl2N10O14
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
897.75716
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl.C(C(C(C(C(C(=O)O)O)O)O)O)O.C(C(C(C(C(C(=O)O)O)O)O)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
455
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
896.319802
60
8
8
0
2
2
0
0
3
36