39907
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5
255
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10.6603
6.3301
12.3923
4.5981
2.866
14.1244
10.6603
6.3301
8.9282
8.0622
10.6603
6.3301
14.1244
2.866
8.9282
8.0622
14.9904
2
4.5981
12.3923
6.3301
10.6603
5.4641
11.5263
4.5981
12.3923
6.3301
10.6603
5.4641
11.5263
12.3923
4.5981
3.732
13.2583
3.732
13.2583
11.5263
5.4641
6.3301
10.6603
5.4641
11.5263
7.1962
9.7942
7.1962
9.7942
8.0622
8.9282
7.1962
9.7942
2.866
14.1244
9.7942
7.1962
8.9282
8.0622
10.0497
10.4482
6.9407
6.5422
11.7383
12.1369
5.252
4.8535
4.0611
12.9292
6.5422
6.9407
10.4482
10.0497
5.7932
11.1972
7.4082
7.8067
9.5822
9.1836
6.9841
6.5856
10.0063
10.4048
7.8501
7.4516
9.1403
9.5388
10.4048
10.0063
6.5856
6.9841
9.2382
8.3913
7.7522
8.5991
8.3722
8.6182
2.3291
14.6613
7.25
-7.25
10.25
-10.25
-7.25
7.25
3.25
-3.25
1.25
-1.25
6.25
-6.25
10.25
-10.25
10.25
-10.25
8.75
-8.75
-6.25
6.25
-10.25
10.25
-8.75
8.75
-7.25
7.25
-9.25
9.25
-7.75
7.75
9.25
-9.25
-8.75
8.75
-7.75
7.75
4.75
-4.75
-4.25
4.25
-5.75
5.75
-2.75
2.75
-1.75
1.75
-0.25
0.25
-10.75
10.75
-9.25
9.25
11.75
-11.75
12.25
-12.25
9.3577
8.6674
-9.3577
-8.6674
4.1674
4.8577
-4.1674
-4.8577
-5.94
5.94
-4.8326
-4.1423
4.8326
4.1423
-10.56
10.56
-3.3326
-2.6423
3.3326
2.6423
-1.1674
-1.8577
1.1674
1.8577
0.3326
-0.3577
-0.3326
0.3577
11.6423
12.3326
-11.6423
-12.3326
12.7869
12.56
-12.7869
-12.56
-11.7131
11.7131
-10.56
10.56
8
8
8
8
8
8
8
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8
8
8
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29
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36
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1200
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
12
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
25
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FBC00000380000000000000000000000000000000306000000000000000014000001E00300800000C08E3980602C882C00600880205D05800820000250000008881084CC8092636C0949186710866F601CAD907BCD9628E00000240000000000000048000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[3-[2-[2-[2-[3-[3-carboxy-2,4,6-triiodo-5-[(propanoylamino)methyl]anilino]-3-oxo-propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[[3-[2-[2-[2-[3-[3-carboxy-2,4,6-triiodo-5-[(1-oxopropylamino)methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-1-oxopropyl]amino]-2,4,6-triiodo-5-[(1-oxopropylamino)methyl]benzoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[3-[2-[2-[2-[3-[3-carboxy-2,4,6-triiodo-5-[(propanoylamino)methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[3-[2-[2-[2-[3-[[3-carboxy-2,4,6-tris(iodanyl)-5-[(propanoylamino)methyl]phenyl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-tris(iodanyl)-5-[(propanoylamino)methyl]benzoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[3-[2-[2-[2-[3-[3-carboxy-2,4,6-triiodo-5-(propionamidomethyl)anilino]-3-keto-propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodo-5-(propionamidomethyl)benzoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C34H40I6N4O12/c1-3-19(45)41-15-17-25(35)23(33(49)50)29(39)31(27(17)37)43-21(47)5-7-53-9-11-55-13-14-56-12-10-54-8-6-22(48)44-32-28(38)18(16-42-20(46)4-2)26(36)24(30(32)40)34(51)52/h3-16H2,1-2H3,(H,41,45)(H,42,46)(H,43,47)(H,44,48)(H,49,50)(H,51,52)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
KUZJTMNFNORLJY-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
1457.691111
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C34H40I6N4O12
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1458.12782
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC(=O)NCC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)CNC(=O)CC)I)C(=O)O)I)I
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC(=O)NCC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)CNC(=O)CC)I)C(=O)O)I)I
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
228
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1457.691111
56
0
0
0
0
0
0
0
1
21